[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H28N2O4 — CID 1411463

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1
InChIInChI=1S/C24H28N2O4/c1-4-17-9-7-10-18(5-2)23(17)25-21(27)15-30-24(29)19-13-22(28)26(14-19)20-11-6-8-16(3)12-20/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyIGAADGUBQFBKIY-IBGZPJMESA-N
MW408.50 g/mol
LogP3.65
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1411463) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1411463
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1
InChIInChI=1S/C24H28N2O4/c1-4-17-9-7-10-18(5-2)23(17)25-21(27)15-30-24(29)19-13-22(28)26(14-19)20-11-6-8-16(3)12-20/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyIGAADGUBQFBKIY-IBGZPJMESA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1079943
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 3152279
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 126176595
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1411463) is [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGAADGUBQFBKIY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-17-9-7-10-18(5-2)23(17)25-21(27)15-30-24(29)19-13-22(28)26(14-19)20-11-6-8-16(3)12-20/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1411463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).