tert-butyl N-(3-methylidenecyclobutyl)carbamate

• ChemBase ID: 44846
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C(=O)(NC1CC(=C)C1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(=C)C1
• InChI: InChI=1S/C10H17NO2/c1-7-5-8(6-7)11-9(12)13-10(2,3)4/h8H,1,5-6H2,2-4H3,(H,11,12)
• InChIKey: UKVCZCZNTKQCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-methylidenecyclobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-methylidenecyclobutyl)carbamate
• Synonyms: (3-Methylenecyclobutyl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 130369-04-9
• MDL Number: MFCD09991757
• PubChem SID: 162049609
• PubChem CID: 28875369

CALCULATED PROPERTIES

• Acid pKa: 15.082089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.716145
• LogD (pH = 7.4): 1.716145
• Log P: 1.716145
• Molar Refractivity: 50.9301 cm^3
• Polarizability: 20.081154 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%