ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C20H23ClN2O5 — CID 8979192

IUPACethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)17-9-12(2)23(13(17)3)11-18(24)28-14(4)19(25)22-16-8-6-7-15(21)10-16/h6-10,14H,5,11H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyDROYTWMWJJQDLS-AWEZNQCLSA-N
MW406.87 g/mol
LogP3.51
Rot. Bonds7

About ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8979192) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8979192
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)17-9-12(2)23(13(17)3)11-18(24)28-14(4)19(25)22-16-8-6-7-15(21)10-16/h6-10,14H,5,11H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyDROYTWMWJJQDLS-AWEZNQCLSA-N
XLogP3.51
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46626146
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46626165
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821390
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918569
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 8979192) is ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is DROYTWMWJJQDLS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-5-27-20(26)17-9-12(2)23(13(17)3)11-18(24)28-14(4)19(25)22-16-8-6-7-15(21)10-16/h6-10,14H,5,11H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8979192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).