5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid

C13H17NO3S — CID 54962875

IUPAC5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(c1cccs1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H17NO3S/c1-2-4-10(11-5-3-6-18-11)14-8-9(13(16)17)7-12(14)15/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyKMPLJDYKYCOPOS-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.52
Rot. Bonds5

About 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid (PubChem CID 54962875) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
PubChem CID54962875
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(c1cccs1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H17NO3S/c1-2-4-10(11-5-3-6-18-11)14-8-9(13(16)17)7-12(14)15/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyKMPLJDYKYCOPOS-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-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 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid (CID 54962875) is 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid is CCCC(c1cccs1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KMPLJDYKYCOPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-4-10(11-5-3-6-18-11)14-8-9(13(16)17)7-12(14)15/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17).
What are the key properties of 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54962875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).