tert-butyl (2S)-2-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 801096
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1CCN([C@@H](C1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1
• InChIKey: PTVRCUVHYMGECC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(aminomethyl)piperidine-1-carboxylate
• Synonyms: (S)-2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 475105-35-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7403206
• LogD (pH = 7.4): -0.5544711
• Log P: 1.203464
• Molar Refractivity: 59.4505 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: 96%