benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate

• ChemBase ID: 290017
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: O=C(OCc1ccccc1)NC1(CO)CC1
• Canonical SMILES: OCC1(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h1-5,14H,6-9H2,(H,13,15)
• InChIKey: VAZQQRNYILEOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate
• IUPAC Traditional name: benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate
• Synonyms: Benzyl (1-(hydroxymethyl)cyclopropyl)carbamate

Database IDs

• CAS Number: 103500-22-7
• PubChem SID: 180675548
• PubChem CID: 22178711

CALCULATED PROPERTIES

• Acid pKa: 13.929439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2363832
• LogD (pH = 7.4): 1.2363831
• Log P: 1.2363832
• Molar Refractivity: 58.9919 cm^3
• Polarizability: 23.177343 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%