ethyl 1-ethylpyrrolidine-2-carboxylate

• ChemBase ID: 58845
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1N(C(CC1)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C1CCCN1CC
• InChI: InChI=1S/C9H17NO2/c1-3-10-7-5-6-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
• InChIKey: CUDOPASYFARLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethylpyrrolidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-ethylpyrrolidine-2-carboxylate
• Synonyms: Ethyl 1-ethylprolinate

Database IDs

• CAS Number: 938-54-5
• MDL Number: MFCD00191434
• PubChem SID: 162063608
• PubChem CID: 566743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8626499
• LogD (pH = 7.4): 0.7815949
• Log P: 1.1454165
• Molar Refractivity: 47.6253 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false