[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C20H20F3NO6S — CID 2663475

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO6S/c1-2-24(15-8-9-31(27,28)12-15)18(25)11-29-19(26)17-7-6-16(30-17)13-4-3-5-14(10-13)20(21,22)23/h3-7,10,15H,2,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyLPOVNMCCCVKIJF-OAHLLOKOSA-N
MW459.44 g/mol
LogP3.16
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 2663475) has the molecular formula C20H20F3NO6S and a molecular weight of 459.44 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID2663475
Molecular FormulaC20H20F3NO6S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO6S/c1-2-24(15-8-9-31(27,28)12-15)18(25)11-29-19(26)17-7-6-16(30-17)13-4-3-5-14(10-13)20(21,22)23/h3-7,10,15H,2,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyLPOVNMCCCVKIJF-OAHLLOKOSA-N
XLogP3.16
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
CID 35043514
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812912
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 2663475) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is CCN(C(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is LPOVNMCCCVKIJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20F3NO6S/c1-2-24(15-8-9-31(27,28)12-15)18(25)11-29-19(26)17-7-6-16(30-17)13-4-3-5-14(10-13)20(21,22)23/h3-7,10,15H,2,8-9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 459.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 2663475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).