tert-butyl 3-amino-4-hydroxyazepane-1-carboxylate

• ChemBase ID: 799792
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: N1(CC(C(CCC1)O)N)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(14)8(12)7-13/h8-9,14H,4-7,12H2,1-3H3
• InChIKey: LWINOKVVXXXYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-hydroxyazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-hydroxyazepane-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-hydroxyazepane-1-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 14.567321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7332034
• LogD (pH = 7.4): -1.3234317
• Log P: 0.12856038
• Molar Refractivity: 60.812 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%