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

• ChemBase ID: 283331
• Molecular Formular: C12H19NO6
• Molecular Mass: 273.28236
• Monoisotopic Mass: 273.12123733
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H19NO6/c1-11(2,3)19-10(18)13-5-4-12(7-13,9(16)17)6-8(14)15/h4-7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: PJXKJYRZDKBBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12755752
• PubChem SID: 180668862
• PubChem CID: 45489888

CALCULATED PROPERTIES

• Acid pKa: 4.0740266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1234124
• LogD (pH = 7.4): -4.3477163
• Log P: 0.5551052
• Molar Refractivity: 64.0828 cm^3
• Polarizability: 25.242886 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%