1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid

C13H13FN2O4S — CID 107432996

IUPAC1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)CSc2ccc(F)cc2)C(C(=O)O)CN1
InChIInChI=1S/C13H13FN2O4S/c14-8-1-3-9(4-2-8)21-7-12(18)16-6-11(17)15-5-10(16)13(19)20/h1-4,10H,5-7H2,(H,15,17)(H,19,20)
InChIKeyFCNJDAXJQGYBHA-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.33
Rot. Bonds4

About 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432996) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107432996
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)CSc2ccc(F)cc2)C(C(=O)O)CN1
InChIInChI=1S/C13H13FN2O4S/c14-8-1-3-9(4-2-8)21-7-12(18)16-6-11(17)15-5-10(16)13(19)20/h1-4,10H,5-7H2,(H,15,17)(H,19,20)
InChIKeyFCNJDAXJQGYBHA-UHFFFAOYSA-N
XLogP0.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid (CID 107432996) is 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)CSc2ccc(F)cc2)C(C(=O)O)CN1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is FCNJDAXJQGYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-8-1-3-9(4-2-8)21-7-12(18)16-6-11(17)15-5-10(16)13(19)20/h1-4,10H,5-7H2,(H,15,17)(H,19,20).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).