1-[(tert-butoxy)carbonyl]pyrrolidine-3,3-dicarboxylic acid

• ChemBase ID: 246430
• Molecular Formular: C11H17NO6
• Molecular Mass: 259.25578
• Monoisotopic Mass: 259.10558727
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)O)C(=O)O
• Canonical SMILES: O=C(N1CCC(C1)(C(=O)O)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO6/c1-10(2,3)18-9(17)12-5-4-11(6-12,7(13)14)8(15)16/h4-6H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: NBIUCLGHGBNZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]pyrrolidine-3,3-dicarboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrrolidine-3,3-dicarboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]pyrrolidine-3,3-dicarboxylic acid

Database IDs

• PubChem SID: 164302340
• PubChem CID: 71757993

CALCULATED PROPERTIES

• Acid pKa: 2.4963925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3192248
• LogD (pH = 7.4): -3.9248674
• Log P: 0.6224709
• Molar Refractivity: 59.5336 cm^3
• Polarizability: 23.431265 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%