tert-butyl N-(3-chloropropyl)-N-cyclopropylcarbamate

• ChemBase ID: 75723
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: ClCCCN(C1CC1)C(=O)OC(C)(C)C
• Canonical SMILES: ClCCCN(C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13(8-4-7-12)9-5-6-9/h9H,4-8H2,1-3H3
• InChIKey: KHYSGMWIIYMWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-chloropropyl)-N-cyclopropylcarbamate
• IUPAC Traditional name: tert-butyl N-(3-chloropropyl)-N-cyclopropylcarbamate
• Synonyms: tert-Butyl (3-chloropropyl)cyclopropyl carbamate; N-(3-Chloropropyl)cyclopropylamine, N-BOC protected

Database IDs

• MDL Number: MFCD09800569
• PubChem SID: 162040641
• PubChem CID: 26370076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2803288
• LogD (pH = 7.4): 2.2803288
• Log P: 2.2803288
• Molar Refractivity: 61.1084 cm^3
• Polarizability: 24.015953 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true