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

C25H30N2O4 — CID 7830381

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C25H30N2O4/c1-5-18-10-8-11-19(6-2)24(18)26-22(28)15-31-25(30)20-13-23(29)27(14-20)21-12-7-9-16(3)17(21)4/h7-12,20H,5-6,13-15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyBKZWSISRYXISGE-FQEVSTJZSA-N
MW422.53 g/mol
LogP3.96
Rot. Bonds7

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

[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7830381) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7830381
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1
InChIInChI=1S/C25H30N2O4/c1-5-18-10-8-11-19(6-2)24(18)26-22(28)15-31-25(30)20-13-23(29)27(14-20)21-12-7-9-16(3)17(21)4/h7-12,20H,5-6,13-15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyBKZWSISRYXISGE-FQEVSTJZSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411463
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1079943

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7830381) is [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BKZWSISRYXISGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-18-10-8-11-19(6-2)24(18)26-22(28)15-31-25(30)20-13-23(29)27(14-20)21-12-7-9-16(3)17(21)4/h7-12,20H,5-6,13-15H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.96, 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-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7830381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).