[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H13Cl3N2O3 — CID 2515658

IUPAC[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-9(11-5-4-10(17)7-13(11)18)21-14(22)8-24-16(23)12-3-2-6-20-15(12)19/h2-7,9H,8H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyYNCZVEZOSUWNSK-SECBINFHSA-N
MW387.65 g/mol
LogP4.08
Rot. Bonds5

About [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2515658) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2515658
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-9(11-5-4-10(17)7-13(11)18)21-14(22)8-24-16(23)12-3-2-6-20-15(12)19/h2-7,9H,8H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyYNCZVEZOSUWNSK-SECBINFHSA-N
XLogP4.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153767
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
2-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 4884296
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013840
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 40551951

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2515658) is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is C[C@@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is YNCZVEZOSUWNSK-SECBINFHSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c1-9(11-5-4-10(17)7-13(11)18)21-14(22)8-24-16(23)12-3-2-6-20-15(12)19/h2-7,9H,8H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 387.65 g/mol, XLogP of 4.08, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2515658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).