tert-butyl 2-propanoylpiperidine-1-carboxylate

• ChemBase ID: 235708
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C(=O)(N1C(C(=O)CC)CCCC1)OC(C)(C)C
• Canonical SMILES: CCC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-5-11(15)10-8-6-7-9-14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: ULEXMXPJOTZHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-propanoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-propanoylpiperidine-1-carboxylate
• Synonyms: tert-butyl 2-propanoylpiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20232809
• PubChem SID: 164291618
• PubChem CID: 53415254

CALCULATED PROPERTIES

• Acid pKa: 19.066698
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6607816
• LogD (pH = 7.4): 2.6607816
• Log P: 2.6607816
• Molar Refractivity: 65.8384 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%