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

C20H25F3N2O4S — CID 91069836

IUPACmethyl 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
SMILESCOC(=O)CCc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C20H25F3N2O4S/c1-29-18(26)7-3-13-2-4-14-9-16-5-6-17(10-15(14)8-13)19(16)11-25(12-20(21,22)23)30(27,28)24-19/h2,4,8,16-17,24H,3,5-7,9-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyITMJQEHZVSEGCP-YQVWRLOYSA-N
MW446.49 g/mol
LogP2.37
Rot. Bonds4

About 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

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 (PubChem CID 91069836) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID91069836
Molecular FormulaC20H25F3N2O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C20H25F3N2O4S/c1-29-18(26)7-3-13-2-4-14-9-16-5-6-17(10-15(14)8-13)19(16)11-25(12-20(21,22)23)30(27,28)24-19/h2,4,8,16-17,24H,3,5-7,9-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyITMJQEHZVSEGCP-YQVWRLOYSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of 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?
The InChIKey is ITMJQEHZVSEGCP-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4S/c1-29-18(26)7-3-13-2-4-14-9-16-5-6-17(10-15(14)8-13)19(16)11-25(12-20(21,22)23)30(27,28)24-19/h2,4,8,16-17,24H,3,5-7,9-12H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91069836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).