methyl 1-methylpyrrolidine-3-carboxylate

• ChemBase ID: 36937
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CCC(C1)C(=O)OC)C
• Canonical SMILES: COC(=O)C1CCN(C1)C
• InChI: InChI=1S/C7H13NO2/c1-8-4-3-6(5-8)7(9)10-2/h6H,3-5H2,1-2H3
• InChIKey: ZWWOGQHZGYEOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-methylpyrrolidine-3-carboxylate
• Synonyms: Methyl 1-methylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD12028048
• PubChem SID: 161000244
• PubChem CID: 13539132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0301025
• LogD (pH = 7.4): -1.3951374
• Log P: 0.12051296
• Molar Refractivity: 38.3841 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false