ethyl 3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1H-pyrazole-5-carboxylate hydrochloride

• ChemBase ID: 280909
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(cc(n[nH]1)[C@H]1N(C(=O)OCc2ccccc2)CCC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H21N3O4.ClH/c1-2-24-17(22)15-11-14(19-20-15)16-9-6-10-21(16)18(23)25-12-13-7-4-3-5-8-13;/h3-5,7-8,11,16H,2,6,9-10,12H2,1H3,(H,19,20);1H/t16-;/m0./s1
• InChIKey: HROBAITZSFZEPJ-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-1H-pyrazole-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]-2H-pyrazole-3-carboxylate hydrochloride
• Synonyms: ethyl 3-{(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}-1H-pyrazole-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09971772
• PubChem SID: 180666440
• PubChem CID: 43810905

CALCULATED PROPERTIES

• Acid pKa: 8.063649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7678392
• LogD (pH = 7.4): 2.686023
• Log P: 2.768997
• Molar Refractivity: 92.211 cm^3
• Polarizability: 35.25423 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.053

Product Information

• Purity: 95%