pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C15H21NO3S — CID 91704908

IUPACpentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C15H21NO3S/c1-2-3-4-10-19-15(18)12-7-5-9-16(12)14(17)13-8-6-11-20-13/h6,8,11-12H,2-5,7,9-10H2,1H3
InChIKeyKTFGSMLHTNXUMU-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.09
Rot. Bonds6

About pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 91704908) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID91704908
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namepentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C15H21NO3S/c1-2-3-4-10-19-15(18)12-7-5-9-16(12)14(17)13-8-6-11-20-13/h6,8,11-12H,2-5,7,9-10H2,1H3
InChIKeyKTFGSMLHTNXUMU-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 1-(thiophene-2-carbonyl)pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 91704908) is pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is KTFGSMLHTNXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-3-4-10-19-15(18)12-7-5-9-16(12)14(17)13-8-6-11-20-13/h6,8,11-12H,2-5,7,9-10H2,1H3.
What are the key properties of pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91704908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).