(3S,5S)-5-(methoxycarbonyl)pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride

• ChemBase ID: 45583
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: C(=O)(O[C@H]1C[C@H](NC1)C(=O)OC)c1ccncc1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)c1ccncc1.Cl
• InChI: InChI=1S/C12H14N2O4.ClH/c1-17-12(16)10-6-9(7-14-10)18-11(15)8-2-4-13-5-3-8;/h2-5,9-10,14H,6-7H2,1H3;1H/t9-,10-;/m0./s1
• InChIKey: QXYZAFFRECZRLV-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-(methoxycarbonyl)pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: (3S,5S)-5-(methoxycarbonyl)pyrrolidin-3-yl pyridine-4-carboxylate hydrochloride
• Synonyms: (3S,5S)-5-(Methoxycarbonyl) pyrrolidinylisonicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559650
• PubChem SID: 162050346
• PubChem CID: 56829434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6973738
• LogD (pH = 7.4): 0.14455746
• Log P: 0.17868246
• Molar Refractivity: 61.8164 cm^3
• Polarizability: 24.685038 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false