tert-butyl 4-pentanoylpiperidine-1-carboxylate

• ChemBase ID: 63710
• Molecular Formular: C15H27NO3
• Molecular Mass: 269.37978
• Monoisotopic Mass: 269.19909373
• SMILES: C1CC(C(=O)CCCC)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: CCCCC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27NO3/c1-5-6-7-13(17)12-8-10-16(11-9-12)14(18)19-15(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: HYCQGTNXEHKDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-pentanoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-pentanoylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-pentanoylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1198286-46-2
• MDL Number: MFCD12912613
• PubChem SID: 162029449
• PubChem CID: 49760088

CALCULATED PROPERTIES

• Acid pKa: 19.79577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0827239
• LogD (pH = 7.4): 3.0827239
• Log P: 3.0827239
• Molar Refractivity: 75.4504 cm^3
• Polarizability: 29.607502 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%