[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C14H14ClF2NO5S — CID 8752923

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@]1(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClF2NO5S/c1-14(2-3-24(21,22)7-14)18-12(19)6-23-13(20)8-4-10(16)11(17)5-9(8)15/h4-5H,2-3,6-7H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyGFZMEDRERUIIGA-CQSZACIVSA-N
MW381.78 g/mol
LogP1.47
Rot. Bonds4

About [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8752923) has the molecular formula C14H14ClF2NO5S and a molecular weight of 381.78 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID8752923
Molecular FormulaC14H14ClF2NO5S
Molecular Weight381.78 g/mol
Exact Mass381.02
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@]1(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClF2NO5S/c1-14(2-3-24(21,22)7-14)18-12(19)6-23-13(20)8-4-10(16)11(17)5-9(8)15/h4-5H,2-3,6-7H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyGFZMEDRERUIIGA-CQSZACIVSA-N
XLogP1.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529166
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529283
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529897

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 8752923) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is C[C@@]1(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is GFZMEDRERUIIGA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14ClF2NO5S/c1-14(2-3-24(21,22)7-14)18-12(19)6-23-13(20)8-4-10(16)11(17)5-9(8)15/h4-5H,2-3,6-7H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 381.78 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8752923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).