tert-butyl N-(azepan-3-yl)carbamate

• ChemBase ID: 309178
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(NC1CNCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCNC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: NZEPWAXJSWYEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azepan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(azepan-3-yl)carbamate
• Synonyms: tert-butyl 3-azepanylcarbamate

Database IDs

• CAS Number: 454451-26-4
• MDL Number: MFCD11506198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7940906
• LogD (pH = 7.4): -0.94022524
• Log P: 1.4123683
• Molar Refractivity: 59.3284 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2