tert-butyl N-(azepan-4-yl)carbamate

• ChemBase ID: 308553
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(NC1CCNCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNCCC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: MIYUNZAWHSSBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azepan-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(azepan-4-yl)carbamate
• Synonyms: tert-butyl 4-azepanylcarbamate

Database IDs

• CAS Number: 454451-28-6
• MDL Number: MFCD04038552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2041578
• LogD (pH = 7.4): -1.7567174
• Log P: 1.0277594
• Molar Refractivity: 59.5928 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2