1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

• ChemBase ID: 67546
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: N1(CC(C(=O)CC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• Synonyms: N-Boc-4-Oxo-3-piperidinecarboxylic acid ethyl ester; Ethyl 1-(tert-butoxycarbonyl)-4-oxopiperidine-3-carboxylate; 1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate; Ethyl 4-oxopiperidine-3-carboxylate, N-BOC protected; 1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate; N-BOC-3-CARBOETHOXY-4-PIPERIDONE

Database IDs

• CAS Number: 98977-34-5
• MDL Number: MFCD01862189
• PubChem SID: 162033281
• PubChem CID: 6420876

CALCULATED PROPERTIES

• Acid pKa: 10.310083
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3106521
• LogD (pH = 7.4): 1.3101323
• Log P: 1.3106588
• Molar Refractivity: 67.9733 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%