[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25BrN2O4 — CID 124631123

IUPAC[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C23H25BrN2O4/c1-4-16-10-18(24)9-15(3)22(16)25-20(27)13-30-23(29)17-11-21(28)26(12-17)19-7-5-14(2)6-8-19/h5-10,17H,4,11-13H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyPNCVVFKSLFRRBL-QGZVFWFLSA-N
MW473.37 g/mol
LogP4.16
Rot. Bonds6

About [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124631123) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124631123
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C23H25BrN2O4/c1-4-16-10-18(24)9-15(3)22(16)25-20(27)13-30-23(29)17-11-21(28)26(12-17)19-7-5-14(2)6-8-19/h5-10,17H,4,11-13H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyPNCVVFKSLFRRBL-QGZVFWFLSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126158670
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124585439
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126160485
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23876782
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124631123) is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PNCVVFKSLFRRBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-4-16-10-18(24)9-15(3)22(16)25-20(27)13-30-23(29)17-11-21(28)26(12-17)19-7-5-14(2)6-8-19/h5-10,17H,4,11-13H2,1-3H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124631123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).