(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C20H21BrN2O3 — CID 1305786

IUPAC(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-16-7-5-15(6-8-16)23-12-14(11-19(23)24)20(25)22-18-9-4-13(2)10-17(18)21/h4-10,14H,3,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyXDTXICSCWMXKQL-AWEZNQCLSA-N
MW417.30 g/mol
LogP4.15
Rot. Bonds5

About (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 1305786) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID1305786
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-16-7-5-15(6-8-16)23-12-14(11-19(23)24)20(25)22-18-9-4-13(2)10-17(18)21/h4-10,14H,3,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyXDTXICSCWMXKQL-AWEZNQCLSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-bromo-4-methylphenyl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 124528874
(3S)-1-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 40802513
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
1-(4-ethoxyphenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2925121
(3R)-N-(4-bromo-2-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260237
(3S)-N-(2-carbamoylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425511
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43055288
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1330971
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
(3S)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988212

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 1305786) is (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1.
What is the InChIKey of (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XDTXICSCWMXKQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-26-16-7-5-15(6-8-16)23-12-14(11-19(23)24)20(25)22-18-9-4-13(2)10-17(18)21/h4-10,14H,3,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1305786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).