[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C14H16FNO5S — CID 16524097

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO5S/c15-11-3-1-10(2-4-11)7-14(18)21-8-13(17)16-12-5-6-22(19,20)9-12/h1-4,12H,5-9H2,(H,16,17)
InChIKeyGNRQEDDFYMMHJX-UHFFFAOYSA-N
MW329.35 g/mol
LogP0.21
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 16524097) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID16524097
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO5S/c15-11-3-1-10(2-4-11)7-14(18)21-8-13(17)16-12-5-6-22(19,20)9-12/h1-4,12H,5-9H2,(H,16,17)
InChIKeyGNRQEDDFYMMHJX-UHFFFAOYSA-N
XLogP0.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 16524097) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is O=C(COC(=O)Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is GNRQEDDFYMMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5S/c15-11-3-1-10(2-4-11)7-14(18)21-8-13(17)16-12-5-6-22(19,20)9-12/h1-4,12H,5-9H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 329.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 16524097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).