1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

C11H12BrNO4S — CID 43359709

IUPAC1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C11H12BrNO4S/c1-17-7-3-8(11(15)16)13(4-7)10(14)6-2-9(12)18-5-6/h2,5,7-8H,3-4H2,1H3,(H,15,16)
InChIKeyAYYQQUSIPSXHDX-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.82
Rot. Bonds3

About 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43359709) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43359709
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C11H12BrNO4S/c1-17-7-3-8(11(15)16)13(4-7)10(14)6-2-9(12)18-5-6/h2,5,7-8H,3-4H2,1H3,(H,15,16)
InChIKeyAYYQQUSIPSXHDX-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 43359709) is 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2csc(Br)c2)C1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is AYYQQUSIPSXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-17-7-3-8(11(15)16)13(4-7)10(14)6-2-9(12)18-5-6/h2,5,7-8H,3-4H2,1H3,(H,15,16).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 334.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43359709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).