tert-butyl N-[(3S)-2-oxoazepan-3-yl]carbamate

• ChemBase ID: 800254
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-8-6-4-5-7-12-9(8)14/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1
• InChIKey: AQKNKAUJTJFUMG-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-2-oxoazepan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-2-oxoazepan-3-yl]carbamate
• Synonyms: (S)-(2-Oxo-azepan-3-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 76944-95-1

CALCULATED PROPERTIES

• Acid pKa: 13.619394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8236777
• LogD (pH = 7.4): 0.8236775
• Log P: 0.8236777
• Molar Refractivity: 59.4826 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%