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

C14H15Cl2N3O3 — CID 87195551

IUPACmethyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2Cl)C[NH2+]1.[Cl-]
InChIInChI=1S/C14H14ClN3O3.ClH/c1-20-14(19)11-6-8(7-16-11)21-13-12(15)17-9-4-2-3-5-10(9)18-13;/h2-5,8,11,16H,6-7H2,1H3;1H/t8-,11+;/m1./s1
InChIKeyZLMVFSLYCJUBIG-NINOIYOQSA-N
MW344.20 g/mol
LogP-2.46
Rot. Bonds3

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

methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (PubChem CID 87195551) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
PubChem CID87195551
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Namemethyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2Cl)C[NH2+]1.[Cl-]
InChIInChI=1S/C14H14ClN3O3.ClH/c1-20-14(19)11-6-8(7-16-11)21-13-12(15)17-9-4-2-3-5-10(9)18-13;/h2-5,8,11,16H,6-7H2,1H3;1H/t8-,11+;/m1./s1
InChIKeyZLMVFSLYCJUBIG-NINOIYOQSA-N
XLogP-2.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 5-2.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195447
methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10544747
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate
CID 131735532
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 87195837
2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 158137523
methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 90442337
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
methyl 3-(2-chlorophenoxy)cyclobutane-1-carboxylate
CID 134430249
methyl (2S,4R)-4-(3-ethenylquinolin-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 66895730

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The IUPAC name of methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride (CID 87195551) is methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride.
What is the SMILES notation for methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The canonical SMILES for methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2Cl)C[NH2+]1.[Cl-].
What is the InChIKey of methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
The InChIKey is ZLMVFSLYCJUBIG-NINOIYOQSA-N. The full InChI is InChI=1S/C14H14ClN3O3.ClH/c1-20-14(19)11-6-8(7-16-11)21-13-12(15)17-9-4-2-3-5-10(9)18-13;/h2-5,8,11,16H,6-7H2,1H3;1H/t8-,11+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride?
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride has a molecular weight of 344.20 g/mol, XLogP of -2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 87195551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).