tert-butyl 2-ethyl-2-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 163463
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1N(C(CC1)(O)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC1(O)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-5-11(14)7-6-8-12(11)9(13)15-10(2,3)4/h14H,5-8H2,1-4H3
• InChIKey: FYEUTXJZYOSEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethyl-2-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethyl-2-hydroxypyrrolidine-1-carboxylate
• Synonyms: 2-Ethyl-2-hydroxy-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-tert-Butyloxycarbonyl-2-ethyl-pyrrolidine

Database IDs

• CAS Number: 1279821-90-7
• PubChem SID: 162257598
• PubChem CID: 71314441

CALCULATED PROPERTIES

• Acid pKa: 13.076772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7881225
• LogD (pH = 7.4): 1.7881216
• Log P: 1.7881225
• Molar Refractivity: 57.8604 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

• Solubility: Dichloromethane
• Apperance: Yellow Oil