methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate

C11H12BrNO3S — CID 168504073

IUPACmethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(N2CC(CBr)CC2=O)cs1
InChIInChI=1S/C11H12BrNO3S/c1-16-11(15)9-3-8(6-17-9)13-5-7(4-12)2-10(13)14/h3,6-7H,2,4-5H2,1H3
InChIKeyJBTNRKBSOSQHIL-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate

methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate (PubChem CID 168504073) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
PubChem CID168504073
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Namemethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(N2CC(CBr)CC2=O)cs1
InChIInChI=1S/C11H12BrNO3S/c1-16-11(15)9-3-8(6-17-9)13-5-7(4-12)2-10(13)14/h3,6-7H,2,4-5H2,1H3
InChIKeyJBTNRKBSOSQHIL-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate 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

methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168503717
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate (CID 168504073) is methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate is COC(=O)c1cc(N2CC(CBr)CC2=O)cs1.
What is the InChIKey of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The InChIKey is JBTNRKBSOSQHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-16-11(15)9-3-8(6-17-9)13-5-7(4-12)2-10(13)14/h3,6-7H,2,4-5H2,1H3.
What are the key properties of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate has a molecular weight of 318.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 168504073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).