[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate

C13H13F2NO5S — CID 3983722

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F2NO5S/c14-9-3-8(4-10(15)5-9)13(18)21-6-12(17)16-11-1-2-22(19,20)7-11/h3-5,11H,1-2,6-7H2,(H,16,17)
InChIKeyHQPQURBDVUSCHZ-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.42
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 3983722) has the molecular formula C13H13F2NO5S and a molecular weight of 333.31 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID3983722
Molecular FormulaC13H13F2NO5S
Molecular Weight333.31 g/mol
Exact Mass333.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F2NO5S/c14-9-3-8(4-10(15)5-9)13(18)21-6-12(17)16-11-1-2-22(19,20)7-11/h3-5,11H,1-2,6-7H2,(H,16,17)
InChIKeyHQPQURBDVUSCHZ-UHFFFAOYSA-N
XLogP0.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate (CID 3983722) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate is O=C(COC(=O)c1cc(F)cc(F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is HQPQURBDVUSCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5S/c14-9-3-8(4-10(15)5-9)13(18)21-6-12(17)16-11-1-2-22(19,20)7-11/h3-5,11H,1-2,6-7H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 333.31 g/mol, XLogP of 0.42, 4 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] 3,5-difluorobenzoate is sourced from PubChem (CID 3983722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).