methyl (2S,3S)-2-methylpiperidine-3-carboxylate

• ChemBase ID: 812006
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CCN[C@H]([C@H]1C(=O)OC)C
• Canonical SMILES: C[C@@H]1NCCC[C@@H]1C(=O)OC
• InChI: InChI=1S/C8H15NO2/c1-6-7(8(10)11-2)4-3-5-9-6/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
• InChIKey: ZORUKIWYFWDAKK-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-methylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl (2S,3S)-2-methylpiperidine-3-carboxylate
• Synonyms: METHYL (2S,3S)-2-METHYL-PIPERIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 476187-32-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5458055
• LogD (pH = 7.4): -1.3254838
• Log P: 0.59860873
• Molar Refractivity: 42.1092 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%