methyl (2S,4R)-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 113038
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)([C@H]1NCC[C@H](C1)O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](O)CCN1
• InChI: InChI=1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6+/m1/s1
• InChIKey: XYDFSCGFCFYWNY-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl cis-4-hydroxy-2-piperidinecarboxylate

Database IDs

• CAS Number: 133192-44-6
• MDL Number: MFCD09152760
• PubChem SID: 162097895
• PubChem CID: 10844681

CALCULATED PROPERTIES

• Acid pKa: 15.148793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6158826
• LogD (pH = 7.4): -1.0539205
• Log P: -1.0389853
• Molar Refractivity: 39.0167 cm^3
• Polarizability: 15.858429 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%