ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate

C20H27ClN2O6 — CID 71844596

IUPACethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)C(C)C
InChIInChI=1S/C20H27ClN2O6/c1-6-29-20(26)18(11(2)3)22-19(25)12-7-17(24)23(10-12)14-8-13(21)15(27-4)9-16(14)28-5/h8-9,11-12,18H,6-7,10H2,1-5H3,(H,22,25)
InChIKeyICOIQTMAKFLTGT-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.41
Rot. Bonds8

About ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate

ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 71844596) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID71844596
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)C(C)C
InChIInChI=1S/C20H27ClN2O6/c1-6-29-20(26)18(11(2)3)22-19(25)12-7-17(24)23(10-12)14-8-13(21)15(27-4)9-16(14)28-5/h8-9,11-12,18H,6-7,10H2,1-5H3,(H,22,25)
InChIKeyICOIQTMAKFLTGT-UHFFFAOYSA-N
XLogP2.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
1-(5-chloro-2,4-dimethoxyphenyl)-N-[cyclopropyl(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43037306
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51726983
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 39911369
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
N-butan-2-yl-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187980
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 41025446
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 26360848
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
methyl 2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 55343911
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 26003271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate (CID 71844596) is ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)C1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)C(C)C.
What is the InChIKey of ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is ICOIQTMAKFLTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6/c1-6-29-20(26)18(11(2)3)22-19(25)12-7-17(24)23(10-12)14-8-13(21)15(27-4)9-16(14)28-5/h8-9,11-12,18H,6-7,10H2,1-5H3,(H,22,25).
What are the key properties of ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 426.90 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 71844596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).