[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate

C22H23BrN2O5 — CID 126140672

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O5/c1-14(2)30-19-9-7-18(8-10-19)25-12-15(11-21(25)27)22(28)29-13-20(26)24-17-5-3-16(23)4-6-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyPACJUZSMZMBISI-OAHLLOKOSA-N
MW475.34 g/mol
LogP3.77
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 126140672) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
PubChem CID126140672
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O5/c1-14(2)30-19-9-7-18(8-10-19)25-12-15(11-21(25)27)22(28)29-13-20(26)24-17-5-3-16(23)4-6-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyPACJUZSMZMBISI-OAHLLOKOSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-ethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 1079931
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362
[2-(4-bromoanilino)-2-oxoethyl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124547652
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126148803
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 3152279
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871376

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate (CID 126140672) is [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate is CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is PACJUZSMZMBISI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-14(2)30-19-9-7-18(8-10-19)25-12-15(11-21(25)27)22(28)29-13-20(26)24-17-5-3-16(23)4-6-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 475.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 126140672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).