[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H27ClN2O4 — CID 124578920

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O
InChIInChI=1S/C24H27ClN2O4/c1-4-16-7-6-8-17(5-2)23(16)27-13-18(11-22(27)29)24(30)31-14-21(28)26-20-12-19(25)10-9-15(20)3/h6-10,12,18H,4-5,11,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyPNCAELJXDRCPGL-SFHVURJKSA-N
MW442.94 g/mol
LogP4.31
Rot. Bonds7

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124578920) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124578920
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O
InChIInChI=1S/C24H27ClN2O4/c1-4-16-7-6-8-17(5-2)23(16)27-13-18(11-22(27)29)24(30)31-14-21(28)26-20-12-19(25)10-9-15(20)3/h6-10,12,18H,4-5,11,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyPNCAELJXDRCPGL-SFHVURJKSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(3-chloroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410926
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579368
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067942
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171243
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578239
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124578920) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PNCAELJXDRCPGL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-16-7-6-8-17(5-2)23(16)27-13-18(11-22(27)29)24(30)31-14-21(28)26-20-12-19(25)10-9-15(20)3/h6-10,12,18H,4-5,11,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).