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Boc-protected amine

Athanor · official

C5H11NO2 · 117.15 g/mol

IUPAC name: tert-butyl carbamate

Also called Boc, NHBoc, tert-butoxycarbonyl, BOC, Boc carbamate

Protecting groups
Open in Athanor
The structure of Boc-protected amine
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · Harmful in contact with skin · Causes skin irritation · Causes serious eye irritation · Harmful if inhaled · May cause respiratory irritation

Names and identifiers

IUPAC name
tert-butyl carbamate
Synonyms
Boc, NHBoc, tert-butoxycarbonyl
+ 41 more

BOC, Boc carbamate, tert-Butyl carbamate, Carbamic acid, 1,1-dimethylethyl ester, LFKDJXLFVYVEFG-UHFFFAOYSA-, EINECS 224-209-3, DTXSID20195265, NSC 131089, RefChem:894631, DTXCID30117756, 224-209-3, InChI=1/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7), T-butyl carbamate, Carbamic Acid tert-Butyl Ester, MFCD00007962, Boc-amide, N-boc amine, BOC-amine, NH2Boc, t-Boc-NH2, H2N-BOC, NSC-131089, SCHEMBL3094, 1,1-dimethylethyl carbamate, XVU23ZNR59, NSC131089, SY009584, Boc amine, Boc-NH2, carbamic acid 1,1-dimethylethyl ester, Carbamic Acid tert-Butyl Ester; Carbamic Acid tert-Butyl Ester; NSC 131089; O-tert-Butyl Carbamate; Boc-ammonia, tert butyl carbamate, BocNH2, tertiary-butyl carbamate, UNII-XVU23ZNR59, SCHEMBL4931, tert-Butyl carbamate, 98%, carbamic acid tert butyl ester, SCHEMBL1447160, Carbamic acid, tert-butyl ester, CHEMBL3276740

Molecular formula
C5H11NO2
Empirical formula
C5H10*NO2
Molecular weight
117.15 g/mol
Exact mass
117.07898
CAS number
4248-19-5
PubChem CID
77922
Canonical SMILES
CC(C)(C)OC(=O)N
Isomeric SMILES
CC(C)(C)OC(=O)N
InChI
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
InChIKey
LFKDJXLFVYVEFG-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
0 computed here · PubChem 2
TPSA (Ų)
38.3 computed here · PubChem 52.3
Formal charge
0
XLogP3
0.5 PubChem
Complexity
93 PubChem
Stereocenters
None
Double-bond geometry
None specified

Elemental analysis

  • C51.71%
  • H8.68%
  • *0.00%
  • N12.06%
  • O27.55%

Isotope pattern

100%116.0716.0%117.074118.076

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.98 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.17 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.35 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 116.14
  • log P ≤ 5 (Crippen): 0.98
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 5 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed (20% of reports)
  • H312Harmful in contact with skin (20% of reports)
  • H315Causes skin irritation (60% of reports)
  • H319Causes serious eye irritation
  • H332Harmful if inhaled (20% of reports)
  • H335May cause respiratory irritation (60% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Safety data sheets on the supplier’s page: BOC Sciences, AppChem, MolCore.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.