(2R)-2-methyl-6-oxopiperidine-1-carboxylic acid

• ChemBase ID: 806263
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1CC(=O)N([C@@H](C1)C)C(=O)O
• Canonical SMILES: C[C@@H]1CCCC(=O)N1C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-5-3-2-4-6(9)8(5)7(10)11/h5H,2-4H2,1H3,(H,10,11)/t5-/m1/s1
• InChIKey: SPOWZMWKHFLJME-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-6-oxopiperidine-1-carboxylic acid
• IUPAC Traditional name: (2R)-2-methyl-6-oxopiperidine-1-carboxylic acid
• Synonyms: D-6-OXO-PIPECOLINIC ACID

Database IDs

• CAS Number: 72002-30-3

CALCULATED PROPERTIES

• Acid pKa: 3.7128341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0428677
• LogD (pH = 7.4): -2.5567174
• Log P: 0.74353975
• Molar Refractivity: 37.6981 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%