ethyl N-{[1-(hydroxymethyl)cyclopropyl]methyl}carbamate

• ChemBase ID: 56253
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O(C(=O)NCC1(CC1)CO)CC
• Canonical SMILES: CCOC(=O)NCC1(CO)CC1
• InChI: InChI=1S/C8H15NO3/c1-2-12-7(11)9-5-8(6-10)3-4-8/h10H,2-6H2,1H3,(H,9,11)
• InChIKey: BEXZQWIDJPDTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[1-(hydroxymethyl)cyclopropyl]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[1-(hydroxymethyl)cyclopropyl]methyl}carbamate
• Synonyms: Ethyl {[1-(hydroxymethyl)cyclopropyl]-methyl}carbamate

Database IDs

• MDL Number: MFCD12197741
• PubChem SID: 162061016
• PubChem CID: 46779198

CALCULATED PROPERTIES

• Acid pKa: 14.885558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.047293793
• LogD (pH = 7.4): 0.047293782
• Log P: 0.047293793
• Molar Refractivity: 43.8496 cm^3
• Polarizability: 17.315302 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false