(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate

C13H14BrNO3 — CID 71982580

IUPAC(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCC(=O)N2)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-9(6-11(8)14)13(17)18-7-10-4-5-12(16)15-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,16)
InChIKeyYCNWXXURZQEQMK-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.19
Rot. Bonds3

About (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate

(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate (PubChem CID 71982580) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate
PubChem CID71982580
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCC(=O)N2)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-9(6-11(8)14)13(17)18-7-10-4-5-12(16)15-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,16)
InChIKeyYCNWXXURZQEQMK-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
CID 75494429
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
phenacyl 3-bromo-4-methylbenzoate
CID 882326
(5-oxopyrrolidin-2-yl)methyl 1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylate
CID 86782692
5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one
CID 104687060
(5-oxopyrrolidin-2-yl)methyl 3-tert-butyl-1-phenylpyrazole-4-carboxylate
CID 71853314
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
(5-oxopyrrolidin-2-yl)methyl 7-chloroquinoline-2-carboxylate
CID 71859537
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935
3-bromo-N-(2-methoxyethoxy)-4-methylbenzamide
CID 79676704
5-[(3-acetylphenoxy)methyl]pyrrolidin-2-one
CID 117051927

Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate?
The IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate (CID 71982580) is (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate?
The canonical SMILES for (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)OCC2CCC(=O)N2)cc1Br.
What is the InChIKey of (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate?
The InChIKey is YCNWXXURZQEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-2-3-9(6-11(8)14)13(17)18-7-10-4-5-12(16)15-10/h2-3,6,10H,4-5,7H2,1H3,(H,15,16).
What are the key properties of (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate?
(5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate has a molecular weight of 312.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl)methyl 3-bromo-4-methylbenzoate is sourced from PubChem (CID 71982580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).