tert-butyl N-(1-cyanocyclobutyl)carbamate

• ChemBase ID: 267531
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: C(=O)(NC1(C#N)CCC1)OC(C)(C)C
• Canonical SMILES: N#CC1(CCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-9(2,3)14-8(13)12-10(7-11)5-4-6-10/h4-6H2,1-3H3,(H,12,13)
• InChIKey: RPZIGBCMWSPPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817403
• PubChem SID: 164323441
• PubChem CID: 50986461

CALCULATED PROPERTIES

• Acid pKa: 9.3643465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5407984
• LogD (pH = 7.4): 1.5366993
• Log P: 1.540851
• Molar Refractivity: 51.7077 cm^3
• Polarizability: 20.195545 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%