4-benzyl 1-tert-butyl 2-aminoazepane-1,4-dicarboxylate

• ChemBase ID: 287780
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(OC(C)(C)C)N1CCCC(CC1N)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C(C1)N)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-11-7-10-15(12-16(21)20)17(22)24-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13,20H2,1-3H3
• InChIKey: CSXFKPWYLDEBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 1-tert-butyl 2-aminoazepane-1,4-dicarboxylate
• IUPAC Traditional name: 4-benzyl 1-tert-butyl 2-aminoazepane-1,4-dicarboxylate
• Synonyms: 1-Boc-4-Cbz-aminoazepane

Database IDs

• CAS Number: 878630-96-7
• MDL Number: MFCD18207774
• PubChem SID: 180673311
• PubChem CID: 56923814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16997252
• LogD (pH = 7.4): 1.8192209
• Log P: 2.778554
• Molar Refractivity: 94.8509 cm^3
• Polarizability: 37.734623 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%