3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

C13H15FN2O4S — CID 119258271

IUPAC3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccsc1
InChIInChI=1S/C13H15FN2O4S/c14-13(12(19)20)3-5-16(8-13)10(17)1-4-15-11(18)9-2-6-21-7-9/h2,6-7H,1,3-5,8H2,(H,15,18)(H,19,20)
InChIKeyQBTCDHLTKUNMEQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.89
Rot. Bonds5

About 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258271) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258271
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccsc1
InChIInChI=1S/C13H15FN2O4S/c14-13(12(19)20)3-5-16(8-13)10(17)1-4-15-11(18)9-2-6-21-7-9/h2,6-7H,1,3-5,8H2,(H,15,18)(H,19,20)
InChIKeyQBTCDHLTKUNMEQ-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 119258271) is 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is O=C(NCCC(=O)N1CCC(F)(C(=O)O)C1)c1ccsc1.
What is the InChIKey of 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QBTCDHLTKUNMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-13(12(19)20)3-5-16(8-13)10(17)1-4-15-11(18)9-2-6-21-7-9/h2,6-7H,1,3-5,8H2,(H,15,18)(H,19,20).
What are the key properties of 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).