ethyl 4-methylpiperidine-4-carboxylate

• ChemBase ID: 69562
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1CCC(CC1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C9H17NO2/c1-3-12-8(11)9(2)4-6-10-7-5-9/h10H,3-7H2,1-2H3
• InChIKey: YWXSWDQLJWHKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-methylpiperidine-4-carboxylate
• Synonyms: Ethyl 4-methylpiperidine-4-carboxylate

Database IDs

• CAS Number: 103039-88-9
• MDL Number: MFCD11045405
• PubChem SID: 162035288
• PubChem CID: 19361805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2507632
• LogD (pH = 7.4): -1.2573819
• Log P: 0.9389485
• Molar Refractivity: 47.094 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%