[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

C17H21F2NO7S — CID 55326230

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(OC)c1OC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21F2NO7S/c1-3-20(11-7-8-28(23,24)10-11)14(21)9-26-16(22)12-5-4-6-13(25-2)15(12)27-17(18)19/h4-6,11,17H,3,7-10H2,1-2H3
InChIKeyAFIONJUGEGOJIG-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.49
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55326230) has the molecular formula C17H21F2NO7S and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55326230
Molecular FormulaC17H21F2NO7S
Molecular Weight421.42 g/mol
Exact Mass421.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(OC)c1OC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21F2NO7S/c1-3-20(11-7-8-28(23,24)10-11)14(21)9-26-16(22)12-5-4-6-13(25-2)15(12)27-17(18)19/h4-6,11,17H,3,7-10H2,1-2H3
InChIKeyAFIONJUGEGOJIG-UHFFFAOYSA-N
XLogP1.49
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55468186
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 3272637

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (CID 55326230) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is CCN(C(=O)COC(=O)c1cccc(OC)c1OC(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is AFIONJUGEGOJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO7S/c1-3-20(11-7-8-28(23,24)10-11)14(21)9-26-16(22)12-5-4-6-13(25-2)15(12)27-17(18)19/h4-6,11,17H,3,7-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 421.42 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55326230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).