1-tert-butyl 2-ethyl 3-oxopiperidine-1,2-dicarboxylate

• ChemBase ID: 63986
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: C1CCN(C(=O)OC(C)(C)C)C(C(=O)OCC)C1=O
• Canonical SMILES: CCOC(=O)C1C(=O)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)10-9(15)7-6-8-14(10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: GEBLXHUPYRYFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl 3-oxopiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl 3-oxopiperidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-ethyl 3-oxopiperidine-1,2-dicarboxylate

Database IDs

• CAS Number: 1245782-62-0
• MDL Number: MFCD16883080
• PubChem SID: 162029725
• PubChem CID: 56972878

CALCULATED PROPERTIES

• Acid pKa: 7.621617
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8520123
• LogD (pH = 7.4): 1.651262
• Log P: 1.6219465
• Molar Refractivity: 67.7173 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%