methyl 3-(pyrrolidin-1-yl)prop-2-enoate

• ChemBase ID: 816274
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=O)(OC)C=CN1CCCC1
• Canonical SMILES: COC(=O)C=CN1CCCC1
• InChI: InChI=1S/C8H13NO2/c1-11-8(10)4-7-9-5-2-3-6-9/h4,7H,2-3,5-6H2,1H3
• InChIKey: NUKQGQGCRCXGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrrolidin-1-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(pyrrolidin-1-yl)prop-2-enoate
• Synonyms: 3-PYRROLIDIN-1-YLACRYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 90087-77-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9060057
• LogD (pH = 7.4): 0.90600705
• Log P: 0.9060071
• Molar Refractivity: 43.306 cm^3
• Polarizability: 16.40704 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%