(3S)-1-[(benzyloxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 800932
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C1CCN(C[C@H]1C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)/t12-/m0/s1
• InChIKey: FFLPIVZNYJKKDM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(benzyloxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-[(benzyloxy)carbonyl]piperidine-3-carboxylic acid
• Synonyms: (S)-Piperidine-1,3-dicarboxylic acid 1-benzyl ester

Database IDs

• CAS Number: 88466-74-4

CALCULATED PROPERTIES

• Acid pKa: 4.138861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6131368
• LogD (pH = 7.4): -1.0842632
• Log P: 1.9898461
• Molar Refractivity: 68.7234 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%