1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

C21H23BrN2O5 — CID 46587264

IUPAC1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C21H23BrN2O5/c1-27-17-10-19(29-3)18(28-2)8-13(17)11-23-21(26)14-9-20(25)24(12-14)16-7-5-4-6-15(16)22/h4-8,10,14H,9,11-12H2,1-3H3,(H,23,26)
InChIKeyPXDFTAOZJCARIJ-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.14
Rot. Bonds7

About 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 46587264) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID46587264
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C21H23BrN2O5/c1-27-17-10-19(29-3)18(28-2)8-13(17)11-23-21(26)14-9-20(25)24(12-14)16-7-5-4-6-15(16)22/h4-8,10,14H,9,11-12H2,1-3H3,(H,23,26)
InChIKeyPXDFTAOZJCARIJ-UHFFFAOYSA-N
XLogP3.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 27843502
(3S)-1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2713254
1-(2-methoxyphenyl)-5-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 24624650
1-(2-bromophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46582372
(3S)-1-(2,3-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124749076
1-(2,3-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191348
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
1-(2-bromophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55691905
1-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17152009
1-(2-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55576367
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186565

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 46587264) is 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)C1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is PXDFTAOZJCARIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-27-17-10-19(29-3)18(28-2)8-13(17)11-23-21(26)14-9-20(25)24(12-14)16-7-5-4-6-15(16)22/h4-8,10,14H,9,11-12H2,1-3H3,(H,23,26).
What are the key properties of 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 463.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46587264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).