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

C22H24N2O4 — CID 126133656

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C22H24N2O4/c1-14-8-9-15(2)18(10-14)23-20(25)13-28-22(27)17-11-21(26)24(12-17)19-7-5-4-6-16(19)3/h4-10,17H,11-13H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyCLBLKNGFOFQDTI-KRWDZBQOSA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds5

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

[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 126133656) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID126133656
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C22H24N2O4/c1-14-8-9-15(2)18(10-14)23-20(25)13-28-22(27)17-11-21(26)24(12-17)19-7-5-4-6-16(19)3/h4-10,17H,11-13H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyCLBLKNGFOFQDTI-KRWDZBQOSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.15
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-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170517
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169640
[2-(3-acetylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171068
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126152620
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579936
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164244
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 126133656) is [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CLBLKNGFOFQDTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-8-9-15(2)18(10-14)23-20(25)13-28-22(27)17-11-21(26)24(12-17)19-7-5-4-6-16(19)3/h4-10,17H,11-13H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126133656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).