(3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

• ChemBase ID: 306962
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: [C@@H]1(C(=O)O)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)O)O
• InChI: InChI=1S/C7H13NO3/c1-8-3-2-6(9)5(4-8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
• InChIKey: MHUFHLAYWGDGHK-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
• Synonyms: rac-(3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 716362-72-0
• MDL Number: MFCD22370139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6158133
• LogD (pH = 7.4): -3.6208777
• Log P: -3.6135607
• Molar Refractivity: 39.6879 cm^3
• Polarizability: 15.618866 Å^3
• Polar Surface Area: 60.77 Å^2