methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C13H14BrNO3 — CID 102765978

IUPACmethyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)9-4-5-10(11(14)7-9)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyOUMOIKQRDWJVEM-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 102765978) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID102765978
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)9-4-5-10(11(14)7-9)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyOUMOIKQRDWJVEM-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 144880751
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
CID 102767290
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 102765978) is methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC2=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is OUMOIKQRDWJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-18-13(17)9-4-5-10(11(14)7-9)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 312.16 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 102765978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).