4-({1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}formamido)butanoic acid

• ChemBase ID: 239396
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: C(=O)(N1C(C(=O)NCCCC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCNC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O5/c1-14(2,3)21-13(20)16-9-5-6-10(16)12(19)15-8-4-7-11(17)18/h10H,4-9H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: FXBPKENYOGLSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}formamido)butanoic acid
• IUPAC Traditional name: 4-{[1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}butanoic acid
• Synonyms: 4-({[1-(tert-butoxycarbonyl)pyrrolidin-2-yl]carbonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD06655216
• PubChem SID: 164295306
• PubChem CID: 4868367

CALCULATED PROPERTIES

• Acid pKa: 4.1359797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7730091
• LogD (pH = 7.4): -2.4695354
• Log P: 0.60644233
• Molar Refractivity: 75.3173 cm^3
• Polarizability: 29.528759 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%