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

C23H25BrN2O6 — CID 124579956

IUPAC[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1
InChIInChI=1S/C23H25BrN2O6/c1-13-8-18(14(2)7-17(13)24)25-21(27)12-32-23(29)15-9-22(28)26(11-15)19-10-16(30-3)5-6-20(19)31-4/h5-8,10,15H,9,11-12H2,1-4H3,(H,25,27)/t15-/m1/s1
InChIKeyJUOBHBGNSJPJHL-OAHLLOKOSA-N
MW505.37 g/mol
LogP3.62
Rot. Bonds7

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

[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579956) has the molecular formula C23H25BrN2O6 and a molecular weight of 505.37 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579956
Molecular FormulaC23H25BrN2O6
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1
InChIInChI=1S/C23H25BrN2O6/c1-13-8-18(14(2)7-17(13)24)25-21(27)12-32-23(29)15-9-22(28)26(11-15)19-10-16(30-3)5-6-20(19)31-4/h5-8,10,15H,9,11-12H2,1-4H3,(H,25,27)/t15-/m1/s1
InChIKeyJUOBHBGNSJPJHL-OAHLLOKOSA-N
XLogP3.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 38248101
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(4-acetylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580264
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
(3R)-N-(4-bromo-3-methylphenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40932432
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55418055
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634433

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579956) is [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1.
What is the InChIKey of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JUOBHBGNSJPJHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25BrN2O6/c1-13-8-18(14(2)7-17(13)24)25-21(27)12-32-23(29)15-9-22(28)26(11-15)19-10-16(30-3)5-6-20(19)31-4/h5-8,10,15H,9,11-12H2,1-4H3,(H,25,27)/t15-/m1/s1.
What are the key properties of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 505.37 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).