tert-butyl 2-[(1,2-13C2)ethyl]-2-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 163464
• Molecular Formular: C11H21NO3
• Molecular Mass: 217.27464968
• Monoisotopic Mass: 217.15885321
• SMILES: C1N(C(CC1)(O)[13CH2][13CH3])C(=O)OC(C)(C)C
• Canonical SMILES: [13CH3][13CH2]C1(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/i1+1,5+1
• InChIKey: FYEUTXJZYOSEHS-AEGZSVGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(1,2-^1^3C₂)ethyl]-2-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(1,2-^1^3C₂)ethyl]-2-hydroxypyrrolidine-1-carboxylate
• Synonyms: 2-Ethyl-2-hydroxy-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester-13C2; N-tert-Butyloxycarbonyl-2-ethyl-pyrrolidine-13C2

Database IDs

• PubChem SID: 162257599
• PubChem CID: 71314442

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: Colorless Oil