ethyl 1-(2-methyl-1-oxopropan-2-yl)piperidine-4-carboxylate

• ChemBase ID: 40664
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(C=O)(C)C)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(C=O)(C)C
• InChI: InChI=1S/C12H21NO3/c1-4-16-11(15)10-5-7-13(8-6-10)12(2,3)9-14/h9-10H,4-8H2,1-3H3
• InChIKey: ZJBDXMMSHFKMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methyl-1-oxopropan-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methyl-1-oxopropan-2-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(1,1-dimethyl-2-oxoethyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD05663786
• PubChem SID: 162045427
• PubChem CID: 2763580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3624181
• LogD (pH = 7.4): 0.9582985
• Log P: 1.0868793
• Molar Refractivity: 62.2541 cm^3
• Polarizability: 24.47862 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%