tert-butyl 4-{[(benzyloxy)carbonyl]amino}azepane-1-carboxylate

• ChemBase ID: 68460
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(CCC(CCC1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1CCCN(CC1)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-12-7-10-16(11-13-21)20-17(22)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)
• InChIKey: OZDJHIOXQZWYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(benzyloxy)carbonyl]amino}azepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(benzyloxy)carbonyl]amino}azepane-1-carboxylate
• Synonyms: 1-Boc-4-Cbz-aminoazepane

Database IDs

• CAS Number: 878630-96-7
• PubChem SID: 162034191
• PubChem CID: 56763809

CALCULATED PROPERTIES

• Acid pKa: 15.04695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9814658
• LogD (pH = 7.4): 2.9814658
• Log P: 2.9814658
• Molar Refractivity: 95.3949 cm^3
• Polarizability: 37.350307 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%