1-[(tert-butoxy)carbonyl]-2-ethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 246324
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-5-12(9(14)15)7-6-8-13(12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)
• InChIKey: KMOZPCFILJMJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-ethylpyrrolidine-2-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-2-ethylpyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164302234
• PubChem CID: 71302101

CALCULATED PROPERTIES

• Acid pKa: 4.0611215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6904441
• LogD (pH = 7.4): -0.98163015
• Log P: 2.14134
• Molar Refractivity: 62.2967 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

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%