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

• ChemBase ID: 64017
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: N1(CC(=O)C(CC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: WCTXJAXKORIYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate; 3-OXO-PIPERIDINE-1,4-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 4-ETHYL ESTER; Ethyl N-Boc-3-oxopiperidine-4-carboxylate

Database IDs

• CAS Number: 71233-25-5
• MDL Number: MFCD09878815
• PubChem SID: 162029756
• PubChem CID: 15852989

CALCULATED PROPERTIES

• Acid pKa: 10.191331
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3622986
• LogD (pH = 7.4): 1.3616152
• Log P: 1.3623073
• Molar Refractivity: 68.0289 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%