methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate

C15H17ClN3O4+ — CID 144537760

IUPACmethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)C[NH2+]1
InChIInChI=1S/C15H16ClN3O4/c1-21-8-3-4-10-11(5-8)19-14(13(16)18-10)23-9-6-12(17-7-9)15(20)22-2/h3-5,9,12,17H,6-7H2,1-2H3/p+1/t9-,12+/m1/s1
InChIKeyNLXZWFXAQKBCRM-SKDRFNHKSA-O
MW338.77 g/mol
LogP0.55
Rot. Bonds4

About methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate

methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate (PubChem CID 144537760) has the molecular formula C15H17ClN3O4+ and a molecular weight of 338.77 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
PubChem CID144537760
Molecular FormulaC15H17ClN3O4+
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Namemethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)C[NH2+]1
InChIInChI=1S/C15H16ClN3O4/c1-21-8-3-4-10-11(5-8)19-14(13(16)18-10)23-9-6-12(17-7-9)15(20)22-2/h3-5,9,12,17H,6-7H2,1-2H3/p+1/t9-,12+/m1/s1
InChIKeyNLXZWFXAQKBCRM-SKDRFNHKSA-O
XLogP0.55
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195447
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
2-chloro-3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxaline
CID 90367686
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 123790956
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid
CID 159944072
tert-butyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 123247499
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014290
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 129057844

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate (CID 144537760) is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)C[NH2+]1.
What is the InChIKey of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is NLXZWFXAQKBCRM-SKDRFNHKSA-O. The full InChI is InChI=1S/C15H16ClN3O4/c1-21-8-3-4-10-11(5-8)19-14(13(16)18-10)23-9-6-12(17-7-9)15(20)22-2/h3-5,9,12,17H,6-7H2,1-2H3/p+1/t9-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 338.77 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 144537760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).