methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride

C16H18Cl2N2O4 — CID 87195447

IUPACmethyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3cc(OC)ccc3nc2Cl)C[NH2+]1.[Cl-]
InChIInChI=1S/C16H17ClN2O4.ClH/c1-21-10-3-4-12-9(5-10)6-14(15(17)19-12)23-11-7-13(18-8-11)16(20)22-2;/h3-6,11,13,18H,7-8H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyLPTWPNBVMIKRDC-YLAFAASESA-N
MW373.24 g/mol
LogP-1.84
Rot. Bonds4

About methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride

methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (PubChem CID 87195447) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
PubChem CID87195447
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Namemethyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc3cc(OC)ccc3nc2Cl)C[NH2+]1.[Cl-]
InChIInChI=1S/C16H17ClN2O4.ClH/c1-21-10-3-4-12-9(5-10)6-14(15(17)19-12)23-11-7-13(18-8-11)16(20)22-2;/h3-6,11,13,18H,7-8H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyLPTWPNBVMIKRDC-YLAFAASESA-N
XLogP-1.84
TPSA74.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]cyclopropanecarboxamide
CID 9234987
methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10544747
(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 87195467
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 123790956
1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
CID 2777938
methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
CID 129285463
2-[(6-methoxy-3-phenylmethoxyquinoline-2-carbonyl)amino]acetic acid
CID 19692181
2-chloro-N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 9016382
1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1410232

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The IUPAC name of methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (CID 87195447) is methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.
What is the SMILES notation for methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The canonical SMILES for methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is COC(=O)[C@@H]1C[C@@H](Oc2cc3cc(OC)ccc3nc2Cl)C[NH2+]1.[Cl-].
What is the InChIKey of methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The InChIKey is LPTWPNBVMIKRDC-YLAFAASESA-N. The full InChI is InChI=1S/C16H17ClN2O4.ClH/c1-21-10-3-4-12-9(5-10)6-14(15(17)19-12)23-11-7-13(18-8-11)16(20)22-2;/h3-6,11,13,18H,7-8H2,1-2H3;1H/t11-,13+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride has a molecular weight of 373.24 g/mol, XLogP of -1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 87195447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).