methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate

C14H15BrN2O4 — CID 168696674

IUPACmethyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(Br)c1C
InChIInChI=1S/C14H15BrN2O4/c1-7-9(14(20)21-2)3-4-10(12(7)15)17-6-8(13(16)19)5-11(17)18/h3-4,8H,5-6H2,1-2H3,(H2,16,19)
InChIKeyIVZXPLOAUJGZES-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.38
Rot. Bonds3

About methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate

methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate (PubChem CID 168696674) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
PubChem CID168696674
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Namemethyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(Br)c1C
InChIInChI=1S/C14H15BrN2O4/c1-7-9(14(20)21-2)3-4-10(12(7)15)17-6-8(13(16)19)5-11(17)18/h3-4,8H,5-6H2,1-2H3,(H2,16,19)
InChIKeyIVZXPLOAUJGZES-UHFFFAOYSA-N
XLogP1.38
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
CID 168696431
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
CID 168696403
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387
methyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696475
1-(2-bromo-4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696281
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
1-(2,4-dibromo-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696507
1-(2-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696654
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 168698325
1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696923
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696736

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate?
The IUPAC name of methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate (CID 168696674) is methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate?
The canonical SMILES for methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate is COC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(Br)c1C.
What is the InChIKey of methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate?
The InChIKey is IVZXPLOAUJGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-7-9(14(20)21-2)3-4-10(12(7)15)17-6-8(13(16)19)5-11(17)18/h3-4,8H,5-6H2,1-2H3,(H2,16,19).
What are the key properties of methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate?
methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate has a molecular weight of 355.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate is sourced from PubChem (CID 168696674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).