5-(methoxycarbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 63978
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C1(C(=O)OC)CC(C(=O)O)CNC1
• Canonical SMILES: COC(=O)C1CC(CNC1)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-8(12)6-2-5(7(10)11)3-9-4-6/h5-6,9H,2-4H2,1H3,(H,10,11)
• InChIKey: OGVLHCBDMWXAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: 5-(Methoxycarbonyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 748113-39-5
• MDL Number: MFCD12026400
• PubChem SID: 162029717
• PubChem CID: 49759503

CALCULATED PROPERTIES

• Acid pKa: 3.3465385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9128156
• LogD (pH = 7.4): -2.915699
• Log P: -2.9112418
• Molar Refractivity: 43.7763 cm^3
• Polarizability: 17.655123 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%