tert-butyl N-(1-methylcyclopropyl)carbamate

• ChemBase ID: 289914
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: O=C(OC(C)(C)C)NC1(C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1(C)CC1
• InChI: InChI=1S/C9H17NO2/c1-8(2,3)12-7(11)10-9(4)5-6-9/h5-6H2,1-4H3,(H,10,11)
• InChIKey: PJNBAQDPGDFJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-methylcyclopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-methylcyclopropyl)carbamate
• Synonyms: tert-Butyl (1-methylcyclopropyl)carbamate; tert-butyl 1-methylcyclopropylcarbamate

Database IDs

• CAS Number: 251661-01-5
• PubChem SID: 180675445
• PubChem CID: 45092376

CALCULATED PROPERTIES

• Acid pKa: 14.995562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6127797
• LogD (pH = 7.4): 1.6127797
• Log P: 1.6127797
• Molar Refractivity: 46.6412 cm^3
• Polarizability: 18.488184 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%