1-{[(tert-butoxy)carbonyl]amino}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 279242
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: N1(C(=O)CC(C1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)11-12-5-6(8(14)15)4-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,14,15)
• InChIKey: LTDFZKWZRWGDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{[(tert-butoxy)carbonyl]amino}-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20233633
• PubChem SID: 164335152
• PubChem CID: 54595209

CALCULATED PROPERTIES

• Acid pKa: 4.13024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.502072
• LogD (pH = 7.4): -3.196903
• Log P: -0.11715591
• Molar Refractivity: 56.6389 cm^3
• Polarizability: 22.254992 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%