[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C16H14Cl2N2O4 — CID 7803144

IUPAC[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4/c1-10(12-6-5-11(17)8-13(12)18)19-15(21)9-24-16(22)14-4-2-3-7-20(14)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyOOYORGBSDFACCC-SNVBAGLBSA-N
MW369.20 g/mol
LogP2.66
Rot. Bonds5

About [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803144) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803144
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4/c1-10(12-6-5-11(17)8-13(12)18)19-15(21)9-24-16(22)14-4-2-3-7-20(14)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyOOYORGBSDFACCC-SNVBAGLBSA-N
XLogP2.66
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774376
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834173
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153767
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795626

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803144) is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H](NC(=O)COC(=O)c1cccc[n+]1[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is OOYORGBSDFACCC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c1-10(12-6-5-11(17)8-13(12)18)19-15(21)9-24-16(22)14-4-2-3-7-20(14)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 369.20 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).