methyl 4-methylpyrrolidine-3-carboxylate

• ChemBase ID: 52642
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1CC(C(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CNCC1C
• InChI: InChI=1S/C7H13NO2/c1-5-3-8-4-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3
• InChIKey: KXYSKSUNLWRSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 4-methylpyrrolidine-3-carboxylate
• Synonyms: Methyl 4-methyl-3-pyrrolidinecarboxylate; methyl 4-methylpyrrolidine-3-carboxylate

Database IDs

• CAS Number: 885952-88-5
• MDL Number: MFCD03788462
• PubChem SID: 162057405
• PubChem CID: 5081515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.127482
• LogD (pH = 7.4): -2.6288111
• Log P: 0.102437854
• Molar Refractivity: 37.561 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%