methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C19H17BrN2O4 — CID 47024004

IUPACmethyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C19H17BrN2O4/c1-26-19(25)13-6-2-4-8-15(13)21-18(24)12-10-17(23)22(11-12)16-9-5-3-7-14(16)20/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyACIGVWYIECALCB-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 47024004) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID47024004
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Namemethyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C19H17BrN2O4/c1-26-19(25)13-6-2-4-8-15(13)21-18(24)12-10-17(23)22(11-12)16-9-5-3-7-14(16)20/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyACIGVWYIECALCB-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186640
methyl 2-[2-oxo-4-[(2-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 113189194
methyl 2-[[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192341
(3S)-N-(2-bromophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351107
methyl 2-[[1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17120097
1-(2-bromophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46583917
1-(2-bromophenyl)-5-oxo-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46587243
methyl 2-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoate
CID 9401051
methyl 2-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoate
CID 9401047
methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189187
methyl 2-[[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113190189
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 47024004) is methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is ACIGVWYIECALCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-26-19(25)13-6-2-4-8-15(13)21-18(24)12-10-17(23)22(11-12)16-9-5-3-7-14(16)20/h2-9,12H,10-11H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 417.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 47024004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).