tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 800888
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1CCN(C[C@@H]1CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3/t9-/m0/s1
• InChIKey: WPWXYQIMXTUMJB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate
• Synonyms: (S)-3-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 140645-24-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2056577
• LogD (pH = 7.4): -1.4924251
• Log P: 0.80364984
• Molar Refractivity: 59.7895 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%