[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C16H19F2NO7S — CID 7712134

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H19F2NO7S/c1-2-24-13-7-10(3-4-12(13)26-16(17)18)15(21)25-8-14(20)19-11-5-6-27(22,23)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyXCLDAFHIEBFGBW-LLVKDONJSA-N
MW407.39 g/mol
LogP1.15
Rot. Bonds8

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 7712134) has the molecular formula C16H19F2NO7S and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID7712134
Molecular FormulaC16H19F2NO7S
Molecular Weight407.39 g/mol
Exact Mass407.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H19F2NO7S/c1-2-24-13-7-10(3-4-12(13)26-16(17)18)15(21)25-8-14(20)19-11-5-6-27(22,23)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyXCLDAFHIEBFGBW-LLVKDONJSA-N
XLogP1.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate 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)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 7712134) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is XCLDAFHIEBFGBW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F2NO7S/c1-2-24-13-7-10(3-4-12(13)26-16(17)18)15(21)25-8-14(20)19-11-5-6-27(22,23)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 407.39 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 7712134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).