tert-butyl N-[(2R)-oxiran-2-ylmethyl]carbamate

• ChemBase ID: 89115
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N(C[C@H]1OC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H]1OC1
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m1/s1
• InChIKey: ZBBGKXNNTNBRBH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-oxiran-2-ylmethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-oxiran-2-ylmethyl]carbamate
• Synonyms: (S)-1-BOC-2,3-Oxiranylamine

Database IDs

• CAS Number: 161513-47-9
• MDL Number: MFCD06200796
• PubChem SID: 162075999
• PubChem CID: 10464779

CALCULATED PROPERTIES

• Acid pKa: 14.5376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7079051
• LogD (pH = 7.4): 0.7079051
• Log P: 0.7079051
• Molar Refractivity: 43.5365 cm^3
• Polarizability: 17.38404 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true