benzyl N-[3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]carbamate

• ChemBase ID: 280134
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1(C(C2C=CC1C2)CO)NC(=O)OCc1ccccc1
• Canonical SMILES: OCC1C2C=CC(C1NC(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C16H19NO3/c18-9-14-12-6-7-13(8-12)15(14)17-16(19)20-10-11-4-2-1-3-5-11/h1-7,12-15,18H,8-10H2,(H,17,19)
• InChIKey: GNZRRYVZWOSEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]carbamate
• Synonyms: benzyl 3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ylcarbamate

Database IDs

• MDL Number: MFCD13806391
• PubChem SID: 180665665
• PubChem CID: 16228782

CALCULATED PROPERTIES

• Acid pKa: 14.553714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6880492
• LogD (pH = 7.4): 1.6880491
• Log P: 1.6880492
• Molar Refractivity: 76.6481 cm^3
• Polarizability: 29.561872 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%