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

C28H28N2O5 — CID 124579375

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c(C)c4)CC3=O)cc2)cc1
InChIInChI=1S/C28H28N2O5/c1-18-4-10-24(11-5-18)35-25-12-8-23(9-13-25)30-16-21(15-27(30)32)28(33)34-17-26(31)29-22-7-6-19(2)20(3)14-22/h4-14,21H,15-17H2,1-3H3,(H,29,31)/t21-/m1/s1
InChIKeyBBZGERVEMYXJKA-OAQYLSRUSA-N
MW472.54 g/mol
LogP4.94
Rot. Bonds7

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

[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579375) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579375
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c(C)c4)CC3=O)cc2)cc1
InChIInChI=1S/C28H28N2O5/c1-18-4-10-24(11-5-18)35-25-12-8-23(9-13-25)30-16-21(15-27(30)32)28(33)34-17-26(31)29-22-7-6-19(2)20(3)14-22/h4-14,21H,15-17H2,1-3H3,(H,29,31)/t21-/m1/s1
InChIKeyBBZGERVEMYXJKA-OAQYLSRUSA-N
XLogP4.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124578845
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871371
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124579375) is [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c(C)c4)CC3=O)cc2)cc1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BBZGERVEMYXJKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18-4-10-24(11-5-18)35-25-12-8-23(9-13-25)30-16-21(15-27(30)32)28(33)34-17-26(31)29-22-7-6-19(2)20(3)14-22/h4-14,21H,15-17H2,1-3H3,(H,29,31)/t21-/m1/s1.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).