tert-butyl (3R)-3-aminoazepane-1-carboxylate

• ChemBase ID: 797921
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C[C@@H](CCCC1)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@@H]1CCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h9H,4-8,12H2,1-3H3/t9-/m1/s1
• InChIKey: WXWILWLHHQGUCX-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-aminoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-aminoazepane-1-carboxylate
• Synonyms: (R)-tert-butyl 3-aminoazepane-1-carboxylate

Database IDs

• CAS Number: 1032684-85-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7758399
• LogD (pH = 7.4): -0.7735616
• Log P: 1.203464
• Molar Refractivity: 59.4505 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%