[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C16H19F2NO7S — CID 16503486

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H19F2NO7S/c1-16(5-6-27(22,23)9-16)19-13(20)8-25-14(21)10-3-4-11(26-15(17)18)12(7-10)24-2/h3-4,7,15H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyLMZUWZCQJSQNFI-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.15
Rot. Bonds7

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 16503486) has the molecular formula C16H19F2NO7S and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID16503486
Molecular FormulaC16H19F2NO7S
Molecular Weight407.39 g/mol
Exact Mass407.09
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H19F2NO7S/c1-16(5-6-27(22,23)9-16)19-13(20)8-25-14(21)10-3-4-11(26-15(17)18)12(7-10)24-2/h3-4,7,15H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyLMZUWZCQJSQNFI-UHFFFAOYSA-N
XLogP1.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 16503486) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)ccc1OC(F)F.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is LMZUWZCQJSQNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO7S/c1-16(5-6-27(22,23)9-16)19-13(20)8-25-14(21)10-3-4-11(26-15(17)18)12(7-10)24-2/h3-4,7,15H,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 407.39 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 16503486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).