3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1-[(tert-butoxy)carbonyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 280907
• Molecular Formular: C21H25N3O6
• Molecular Mass: 415.4397
• Monoisotopic Mass: 415.17433554
• SMILES: n1(c(cc(n1)[C@H]1N(C(=O)OCc2ccccc2)CCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC[C@H]1c1cc(n(n1)C(=O)OC(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O6/c1-21(2,3)30-20(28)24-17(18(25)26)12-15(22-24)16-10-7-11-23(16)19(27)29-13-14-8-5-4-6-9-14/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3,(H,25,26)/t16-/m0/s1
• InChIKey: FCIMZIACPQSPRK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1-[(tert-butoxy)carbonyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-2-(tert-butoxycarbonyl)pyrazole-3-carboxylic acid
• Synonyms: 3-{(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}-1-(tert-butoxycarbonyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971770
• PubChem SID: 180666438
• PubChem CID: 25324825

CALCULATED PROPERTIES

• Acid pKa: 3.2241066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8047354
• LogD (pH = 7.4): -0.38175014
• Log P: 3.0593548
• Molar Refractivity: 107.3928 cm^3
• Polarizability: 41.333168 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.517

Product Information

• Purity: 95%