[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C19H21F6NO5S — CID 55314253

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)CN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21F6NO5S/c1-11(2)8-26(15-3-4-32(29,30)10-15)16(27)9-31-17(28)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyZDAOERFUAUCFDX-UHFFFAOYSA-N
MW489.43 g/mol
LogP3.55
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 55314253) has the molecular formula C19H21F6NO5S and a molecular weight of 489.43 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID55314253
Molecular FormulaC19H21F6NO5S
Molecular Weight489.43 g/mol
Exact Mass489.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(C)CN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21F6NO5S/c1-11(2)8-26(15-3-4-32(29,30)10-15)16(27)9-31-17(28)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15H,3-4,8-10H2,1-2H3
InChIKeyZDAOERFUAUCFDX-UHFFFAOYSA-N
XLogP3.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 4885154
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24819784
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 16301872
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 3594294
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4376861
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4595703
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 24687516
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24978973
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 4842335
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 3991387
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 3291643
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3960270

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 55314253) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is CC(C)CN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is ZDAOERFUAUCFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO5S/c1-11(2)8-26(15-3-4-32(29,30)10-15)16(27)9-31-17(28)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11,15H,3-4,8-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 489.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 55314253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).