3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid

C10H14F3NO4S — CID 114236061

IUPAC3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid
SMILESO=C(O)C(CS(=O)CC(=O)N1CCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)7(9(16)17)5-19(18)6-8(15)14-3-1-2-4-14/h7H,1-6H2,(H,16,17)
InChIKeyZYTAKSNSUZSZPO-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.62
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid

3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid (PubChem CID 114236061) has the molecular formula C10H14F3NO4S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid
PubChem CID114236061
Molecular FormulaC10H14F3NO4S
Molecular Weight301.29 g/mol
Exact Mass301.06
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid
SMILESO=C(O)C(CS(=O)CC(=O)N1CCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)7(9(16)17)5-19(18)6-8(15)14-3-1-2-4-14/h7H,1-6H2,(H,16,17)
InChIKeyZYTAKSNSUZSZPO-UHFFFAOYSA-N
XLogP0.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid (CID 114236061) is 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid is O=C(O)C(CS(=O)CC(=O)N1CCCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid?
The InChIKey is ZYTAKSNSUZSZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4S/c11-10(12,13)7(9(16)17)5-19(18)6-8(15)14-3-1-2-4-14/h7H,1-6H2,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]propanoic acid is sourced from PubChem (CID 114236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).