methyl 4,4-dimethylpyrrolidine-3-carboxylate

• ChemBase ID: 235172
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(=O)OC)C(CNC1)(C)C
• Canonical SMILES: COC(=O)C1CNCC1(C)C
• InChI: InChI=1S/C8H15NO2/c1-8(2)5-9-4-6(8)7(10)11-3/h6,9H,4-5H2,1-3H3
• InChIKey: MYLAORHZWOJMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dimethylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 4,4-dimethylpyrrolidine-3-carboxylate
• Synonyms: methyl 4,4-dimethylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD22056376
• PubChem SID: 164291082
• PubChem CID: 71755452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7463925
• LogD (pH = 7.4): -2.1791842
• Log P: 0.4804387
• Molar Refractivity: 41.9591 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%