[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C18H21F2NO7S — CID 93011669

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C\C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C18H21F2NO7S/c1-21(13-7-8-29(24,25)11-13)16(22)10-27-17(23)6-4-12-3-5-14(28-18(19)20)15(9-12)26-2/h3-6,9,13,18H,7-8,10-11H2,1-2H3/b6-4-/t13-/m1/s1
InChIKeyUAZPQRRPVDRJIQ-RYWCDNDXSA-N
MW433.43 g/mol
LogP1.50
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 93011669) has the molecular formula C18H21F2NO7S and a molecular weight of 433.43 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID93011669
Molecular FormulaC18H21F2NO7S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C\C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C18H21F2NO7S/c1-21(13-7-8-29(24,25)11-13)16(22)10-27-17(23)6-4-12-3-5-14(28-18(19)20)15(9-12)26-2/h3-6,9,13,18H,7-8,10-11H2,1-2H3/b6-4-/t13-/m1/s1
InChIKeyUAZPQRRPVDRJIQ-RYWCDNDXSA-N
XLogP1.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate 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-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 46558587
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7669313
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902810
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902811
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 93011669) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C\C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is UAZPQRRPVDRJIQ-RYWCDNDXSA-N. The full InChI is InChI=1S/C18H21F2NO7S/c1-21(13-7-8-29(24,25)11-13)16(22)10-27-17(23)6-4-12-3-5-14(28-18(19)20)15(9-12)26-2/h3-6,9,13,18H,7-8,10-11H2,1-2H3/b6-4-/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 433.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 93011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).