1-[(tert-butoxy)carbonyl]-3-ethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 269981
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)O)CC
• Canonical SMILES: CCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)
• InChIKey: PZMPMVBJNRCKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-ethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-ethylpyrrolidine-3-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-3-ethylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12406578
• PubChem SID: 164325891
• PubChem CID: 63140943

CALCULATED PROPERTIES

• Acid pKa: 4.47435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8119338
• LogD (pH = 7.4): -0.9542589
• Log P: 1.875347
• Molar Refractivity: 62.4174 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%