3-(propan-2-yl)pyrrolidine

• ChemBase ID: 117150
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: N1CC(C(C)C)CC1
• Canonical SMILES: CC(C1CNCC1)C
• InChI: InChI=1S/C7H15N/c1-6(2)7-3-4-8-5-7/h6-8H,3-5H2,1-2H3
• InChIKey: QFHZPMOJWIBZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: 3-isopropylpyrrolidine
• Synonyms: 3-isopropylpyrrolidine

Database IDs

• MDL Number: MFCD16681269
• PubChem SID: 162102154
• PubChem CID: 13095505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9316278
• LogD (pH = 7.4): -1.8653332
• Log P: 1.3094796
• Molar Refractivity: 35.8556 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.589

Product Information

• Purity: 95+%