[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H26N2O4 — CID 1410884

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c(C)c1
InChIInChI=1S/C23H26N2O4/c1-14-5-8-20(17(4)9-14)24-21(26)13-29-23(28)18-11-22(27)25(12-18)19-7-6-15(2)16(3)10-19/h5-10,18H,11-13H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyRGPHNWDLSBRQLF-GOSISDBHSA-N
MW394.47 g/mol
LogP3.46
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1410884) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1410884
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c(C)c1
InChIInChI=1S/C23H26N2O4/c1-14-5-8-20(17(4)9-14)24-21(26)13-29-23(28)18-11-22(27)25(12-18)19-7-6-15(2)16(3)10-19/h5-10,18H,11-13H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyRGPHNWDLSBRQLF-GOSISDBHSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
(2-anilino-2-oxoethyl) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17258917
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362
[2-(4-bromoanilino)-2-oxoethyl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124547652
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169640
[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579375
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1410884) is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RGPHNWDLSBRQLF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-5-8-20(17(4)9-14)24-21(26)13-29-23(28)18-11-22(27)25(12-18)19-7-6-15(2)16(3)10-19/h5-10,18H,11-13H2,1-4H3,(H,24,26)/t18-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1410884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).