tert-butyl N-(2-oxoazepan-4-yl)carbamate

• ChemBase ID: 293750
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: O=C1CC(NC(=O)OC(C)(C)C)CCCN1
• Canonical SMILES: O=C1NCCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(14)7-8/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)
• InChIKey: OSAXWHKEQRUBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxoazepan-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxoazepan-4-yl)carbamate
• Synonyms: 3-N-Boc-Amino-epsilon-caprolactam

Database IDs

• CAS Number: 179686-45-4
• PubChem SID: 180679281
• PubChem CID: 54166565

CALCULATED PROPERTIES

• Acid pKa: 14.422169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46393254
• LogD (pH = 7.4): 0.4639325
• Log P: 0.46393254
• Molar Refractivity: 59.5059 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: 95+%