(1-tert-butylpyrrolidin-3-yl)methanol

• ChemBase ID: 56229
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N1(C(C)(C)C)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)C(C)(C)C
• InChI: InChI=1S/C9H19NO/c1-9(2,3)10-5-4-8(6-10)7-11/h8,11H,4-7H2,1-3H3
• InChIKey: XLGPTFIQKDNBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-tert-butylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (1-tert-butylpyrrolidin-3-yl)methanol
• Synonyms: (1-tert-Butylpyrrolidin-3-yl)methanol; (1-tert-butyl-3-pyrrolidinyl)methanol

Database IDs

• CAS Number: 71548-34-0
• MDL Number: MFCD10003916
• PubChem SID: 162060992
• PubChem CID: 24275457

CALCULATED PROPERTIES

• Acid pKa: 15.429247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8643284
• LogD (pH = 7.4): -2.2560513
• Log P: 0.6197775
• Molar Refractivity: 47.6362 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false