tert-butyl 2-(1-hydroxyethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 274583
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(N1C(C(O)C)CCC1)OC(C)(C)C
• Canonical SMILES: CC(C1CCCN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H21NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: JNNOAQQODYAQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(1-hydroxyethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD20232789
• PubChem SID: 164330493
• PubChem CID: 23401992

CALCULATED PROPERTIES

• Acid pKa: 14.890692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2823521
• LogD (pH = 7.4): 1.2823521
• Log P: 1.2823521
• Molar Refractivity: 57.6108 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%