methyl piperidine-3-carboxylate

• ChemBase ID: 67771
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1CC(CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCNC1
• InChI: InChI=1S/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3
• InChIKey: BCDBHIAXYFPJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl piperidine-3-carboxylate
• IUPAC Traditional name: methyl piperidine-3-carboxylate
• Synonyms: Methyl piperidine-3-carboxylate

Database IDs

• CAS Number: 50585-89-2
• MDL Number: MFCD00797850
• PubChem SID: 162033506
• PubChem CID: 351626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9434247
• LogD (pH = 7.4): -1.6599541
• Log P: 0.18203369
• Molar Refractivity: 37.6904 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%