tert-butyl N-(1-cyanocyclopentyl)carbamate

• ChemBase ID: 268371
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C(=O)(NC1(C#N)CCCC1)OC(C)(C)C
• Canonical SMILES: N#CC1(CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)13-11(8-12)6-4-5-7-11/h4-7H2,1-3H3,(H,13,14)
• InChIKey: LRMWZGZPJOFYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-cyanocyclopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-cyanocyclopentyl)carbamate
• Synonyms: tert-butyl N-(1-cyanocyclopentyl)carbamate

Database IDs

• MDL Number: MFCD08277592
• PubChem SID: 164324281
• PubChem CID: 16740508

CALCULATED PROPERTIES

• Acid pKa: 9.459073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9853774
• LogD (pH = 7.4): 1.9820776
• Log P: 1.9854198
• Molar Refractivity: 56.3087 cm^3
• Polarizability: 22.028181 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%