methyl 3-methylpyrrolidine-3-carboxylate

• ChemBase ID: 238035
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(=O)OC)(CNCC1)C
• Canonical SMILES: COC(=O)C1(C)CNCC1
• InChI: InChI=1S/C7H13NO2/c1-7(6(9)10-2)3-4-8-5-7/h8H,3-5H2,1-2H3
• InChIKey: NDFMJADIWGFRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 3-methylpyrrolidine-3-carboxylate
• Synonyms: methyl 3-methylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD18274941
• PubChem SID: 164293945
• PubChem CID: 58201304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9364405
• LogD (pH = 7.4): -2.4377728
• Log P: 0.29347932
• Molar Refractivity: 37.5904 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%