[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate

C14H15F2NO5S — CID 2554898

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F2NO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyAKNKYLMHAIWXLL-SNVBAGLBSA-N
MW347.34 g/mol
LogP0.77
Rot. Bonds4

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2554898) has the molecular formula C14H15F2NO5S and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2554898
Molecular FormulaC14H15F2NO5S
Molecular Weight347.34 g/mol
Exact Mass347.06
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F2NO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyAKNKYLMHAIWXLL-SNVBAGLBSA-N
XLogP0.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate (CID 2554898) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate is CN(C(=O)COC(=O)c1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is AKNKYLMHAIWXLL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F2NO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 347.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2554898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).