1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

C15H17NO4S — CID 2965196

IUPAC1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCCC2C(=O)O)s1
InChIInChI=1S/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyUQOFZBLKJFNIOI-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.56
Rot. Bonds2

About 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 2965196) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID2965196
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCCC2C(=O)O)s1
InChIInChI=1S/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyUQOFZBLKJFNIOI-UHFFFAOYSA-N
XLogP1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 2965196) is 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)(O)C#Cc1ccc(C(=O)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UQOFZBLKJFNIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2965196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).