tert-butyl N-[(2-oxocyclopentyl)methyl]carbamate

• ChemBase ID: 281123
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(NCC1C(=O)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCC1=O
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-8-5-4-6-9(8)13/h8H,4-7H2,1-3H3,(H,12,14)
• InChIKey: PIPZKCGWDNCYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-oxocyclopentyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-oxocyclopentyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-oxocyclopentyl)methyl]carbamate

Database IDs

• MDL Number: MFCD20441603
• PubChem SID: 180666654
• PubChem CID: 54595388

CALCULATED PROPERTIES

• Acid pKa: 15.261791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6910564
• LogD (pH = 7.4): 1.6910563
• Log P: 1.6910564
• Molar Refractivity: 56.5261 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.516

Product Information

• Purity: 95%