[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H22N2O4 — CID 3404466

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-15-7-9-18(10-8-15)22-19(24)14-27-21(26)17-11-20(25)23(13-17)12-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,22,24)
InChIKeyWDMWNQILILWLBY-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.53
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 3404466) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID3404466
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-15-7-9-18(10-8-15)22-19(24)14-27-21(26)17-11-20(25)23(13-17)12-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,22,24)
InChIKeyWDMWNQILILWLBY-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729167
[2-oxo-2-(4-sulfamoylanilino)ethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2468863
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774539
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774664
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 3404466) is [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WDMWNQILILWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-7-9-18(10-8-15)22-19(24)14-27-21(26)17-11-20(25)23(13-17)12-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,22,24).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3404466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).