2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid

C13H15F2NO3S — CID 129208046

IUPAC2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCCN2CCC(F)(F)C2=O)s1
InChIInChI=1S/C13H15F2NO3S/c14-13(15)5-7-16(12(13)19)6-1-2-9-3-4-10(20-9)8-11(17)18/h3-4H,1-2,5-8H2,(H,17,18)
InChIKeyZZVIBKFFBBXOMF-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.18
Rot. Bonds6

About 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid

2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid (PubChem CID 129208046) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid
PubChem CID129208046
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CCCN2CCC(F)(F)C2=O)s1
InChIInChI=1S/C13H15F2NO3S/c14-13(15)5-7-16(12(13)19)6-1-2-9-3-4-10(20-9)8-11(17)18/h3-4H,1-2,5-8H2,(H,17,18)
InChIKeyZZVIBKFFBBXOMF-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid (CID 129208046) is 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CCCN2CCC(F)(F)C2=O)s1.
What is the InChIKey of 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid?
The InChIKey is ZZVIBKFFBBXOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c14-13(15)5-7-16(12(13)19)6-1-2-9-3-4-10(20-9)8-11(17)18/h3-4H,1-2,5-8H2,(H,17,18).
What are the key properties of 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid?
2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid has a molecular weight of 303.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(3,3-difluoro-2-oxopyrrolidin-1-yl)propyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 129208046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).