methyl N-[1-(methoxymethyl)cyclopentyl]carbamate

• ChemBase ID: 38174
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1CCCC1(NC(=O)OC)COC
• Canonical SMILES: COCC1(CCCC1)NC(=O)OC
• InChI: InChI=1S/C9H17NO3/c1-12-7-9(5-3-4-6-9)10-8(11)13-2/h3-7H2,1-2H3,(H,10,11)
• InChIKey: PHDNYUVWMHJUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[1-(methoxymethyl)cyclopentyl]carbamate
• IUPAC Traditional name: methyl N-[1-(methoxymethyl)cyclopentyl]carbamate
• Synonyms: Methyl [1-(methoxymethyl)cyclopentyl]carbamate

Database IDs

• MDL Number: MFCD12028470
• PubChem SID: 161001481
• PubChem CID: 25220862

CALCULATED PROPERTIES

• Acid pKa: 14.230061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.044174
• LogD (pH = 7.4): 1.0441738
• Log P: 1.044174
• Molar Refractivity: 48.3325 cm^3
• Polarizability: 19.212313 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false