1-(methoxycarbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 117715
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)OC)CC(C(=O)O)CCC1
• Canonical SMILES: COC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-8(12)9-4-2-3-6(5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: JUWHQANQIXFDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxycarbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(methoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(methoxycarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11128996
• PubChem SID: 162091104
• PubChem CID: 20598064

CALCULATED PROPERTIES

• Acid pKa: 4.2144294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0396657
• LogD (pH = 7.4): -2.7582135
• Log P: 0.26537305
• Molar Refractivity: 44.1108 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0080
• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%; 95+%