2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C13H14FNO4S — CID 79886688

IUPAC2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C13H14FNO4S/c1-13(2)12(17)15(20(13,18)19)8-7-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyUFDOQVJBUZBUOU-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.35
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886688) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886688
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C13H14FNO4S/c1-13(2)12(17)15(20(13,18)19)8-7-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyUFDOQVJBUZBUOU-UHFFFAOYSA-N
XLogP1.35
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886688) is 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCC(=O)c2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is UFDOQVJBUZBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-13(2)12(17)15(20(13,18)19)8-7-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 299.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-oxopropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).