tert-butyl 2-(2-oxocyclopentyl)pyrrolidine-1-carboxylate

• ChemBase ID: 286568
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: N1(C(=O)OC(C)(C)C)C(C2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCC1C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-9-5-7-11(15)10-6-4-8-12(10)16/h10-11H,4-9H2,1-3H3
• InChIKey: BBSUHUUNDMUZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-oxocyclopentyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-oxocyclopentyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(2-oxocyclopentyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD21948624
• PubChem SID: 180672099
• PubChem CID: 71683273

CALCULATED PROPERTIES

• Acid pKa: 19.896145
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.380297
• LogD (pH = 7.4): 2.380297
• Log P: 2.380297
• Molar Refractivity: 68.634 cm^3
• Polarizability: 27.048704 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.379

Product Information

• Purity: 95%