methyl (2S,4S)-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47524
• Molecular Formular: C15H16Cl2N2O3
• Molecular Mass: 343.20514
• Monoisotopic Mass: 342.05379774
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(c2c1nccc2)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c2c1nccc2)Cl.Cl
• InChI: InChI=1S/C15H15ClN2O3.ClH/c1-20-15(19)12-7-9(8-18-12)21-13-5-4-11(16)10-3-2-6-17-14(10)13;/h2-6,9,12,18H,7-8H2,1H3;1H/t9-,12-;/m0./s1
• InChIKey: GVIVTWORAZLVHF-CSDGMEMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(5-chloro-8-quinolinyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561382
• PubChem SID: 162052287
• PubChem CID: 56831440

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9751119
• LogD (pH = 7.4): 1.9475342
• Log P: 1.996906
• Molar Refractivity: 77.1373 cm^3
• Polarizability: 32.108196 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false