ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate

C21H25F3N2O5S — CID 71121156

IUPACethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C21H25F3N2O5S/c1-2-31-19(28)10-18(27)14-4-3-13-8-16-5-6-17(9-15(13)7-14)20(16)11-26(12-21(22,23)24)32(29,30)25-20/h3-4,7,16-17,25H,2,5-6,8-12H2,1H3/t16-,17+,20+/m0/s1
InChIKeyULTBCWIYJNLWFE-SQGPQFPESA-N
MW474.50 g/mol
LogP2.40
Rot. Bonds5

About ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate

ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate (PubChem CID 71121156) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate
PubChem CID71121156
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Nameethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C21H25F3N2O5S/c1-2-31-19(28)10-18(27)14-4-3-13-8-16-5-6-17(9-15(13)7-14)20(16)11-26(12-21(22,23)24)32(29,30)25-20/h3-4,7,16-17,25H,2,5-6,8-12H2,1H3/t16-,17+,20+/m0/s1
InChIKeyULTBCWIYJNLWFE-SQGPQFPESA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate with MolForge

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Related Compounds

(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylic acid
CID 23571113
ethyl (E)-3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methylprop-2-enoate;methyl (1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylate
CID 161055118
methyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]propanoate
CID 91069836
5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571175
(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631347
(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol
CID 91223286
5'-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571214
(1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 89268409
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
CID 58631466
(1'S,4R,10'R)-2-(cyclobutylmethyl)-5'-phenylmethoxyspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58742057
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate (CID 71121156) is ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate?
The InChIKey is ULTBCWIYJNLWFE-SQGPQFPESA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c1-2-31-19(28)10-18(27)14-4-3-13-8-16-5-6-17(9-15(13)7-14)20(16)11-26(12-21(22,23)24)32(29,30)25-20/h3-4,7,16-17,25H,2,5-6,8-12H2,1H3/t16-,17+,20+/m0/s1.
What are the key properties of ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate?
ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate has a molecular weight of 474.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate is sourced from PubChem (CID 71121156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).