methyl 3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 34344
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C1CN(CC(C1)O)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-3-6(9)5-8/h6,9H,2-5H2,1H3
• InChIKey: WTXSKBFLNOWQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: methyl 3-hydroxypiperidine-1-carboxylate
• Synonyms: Methyl 3-hydroxypiperidine-1-carboxylate; methyl 3-hydroxy-1-piperidinecarboxylate

Database IDs

• CAS Number: 80613-04-3
• MDL Number: MFCD11053970
• PubChem SID: 160997651
• PubChem CID: 12752563

CALCULATED PROPERTIES

• Acid pKa: 14.863169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18818253
• LogD (pH = 7.4): -0.18818255
• Log P: -0.18818253
• Molar Refractivity: 39.3864 cm^3
• Polarizability: 15.491279 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false