tert-butyl 2-acetylpyrrolidine-1-carboxylate

• ChemBase ID: 279113
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1C(C(=O)C)CCC1)OC(C)(C)C
• Canonical SMILES: CC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3
• InChIKey: NNCPMJHKYIRKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16308624
• PubChem SID: 164335023
• PubChem CID: 15587526

CALCULATED PROPERTIES

• Acid pKa: 18.568272
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5156772
• LogD (pH = 7.4): 1.5156772
• Log P: 1.5156772
• Molar Refractivity: 56.6105 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%