3-tert-butylpyrrolidine

• ChemBase ID: 117151
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: C(C1CNCC1)(C)(C)C
• Canonical SMILES: CC(C1CNCC1)(C)C
• InChI: InChI=1S/C8H17N/c1-8(2,3)7-4-5-9-6-7/h7,9H,4-6H2,1-3H3
• InChIKey: LMVHALAYUBESJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylpyrrolidine
• IUPAC Traditional name: 3-tert-butylpyrrolidine
• Synonyms: 3-tert-butylpyrrolidine

Database IDs

• CAS Number: 381665-66-3
• MDL Number: MFCD13192713
• PubChem SID: 162101949
• PubChem CID: 23560870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6315866
• LogD (pH = 7.4): -1.56569
• Log P: 1.6095268
• Molar Refractivity: 40.3307 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.988

Product Information

• Purity: 95+%