[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H16BrClN2O4 — CID 126134691

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c20-13-5-7-14(8-6-13)22-17(24)11-27-19(26)12-9-18(25)23(10-12)16-4-2-1-3-15(16)21/h1-8,12H,9-11H2,(H,22,24)/t12-/m1/s1
InChIKeyIGBJIHUAYHPRLK-GFCCVEGCSA-N
MW451.70 g/mol
LogP3.64
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 126134691) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID126134691
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c20-13-5-7-14(8-6-13)22-17(24)11-27-19(26)12-9-18(25)23(10-12)16-4-2-1-3-15(16)21/h1-8,12H,9-11H2,(H,22,24)/t12-/m1/s1
InChIKeyIGBJIHUAYHPRLK-GFCCVEGCSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149703
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170862
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466582
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171003
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557867
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466545
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110934
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
[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-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 126134691) is [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGBJIHUAYHPRLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c20-13-5-7-14(8-6-13)22-17(24)11-27-19(26)12-9-18(25)23(10-12)16-4-2-1-3-15(16)21/h1-8,12H,9-11H2,(H,22,24)/t12-/m1/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 451.70 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126134691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).