(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol

C9H12F3N3O4S — CID 164633097

IUPAC(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1nc(C(F)(F)F)no1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C9H12F3N3O4S/c1-15(5-3-20(17,18)4-6(5)16)2-7-13-8(14-19-7)9(10,11)12/h5-6,16H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyKZVUAKZACKCYQU-WDSKDSINSA-N
MW315.27 g/mol
LogP-0.32
Rot. Bonds3

About (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 164633097) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID164633097
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1nc(C(F)(F)F)no1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C9H12F3N3O4S/c1-15(5-3-20(17,18)4-6(5)16)2-7-13-8(14-19-7)9(10,11)12/h5-6,16H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyKZVUAKZACKCYQU-WDSKDSINSA-N
XLogP-0.32
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol (CID 164633097) is (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol is CN(Cc1nc(C(F)(F)F)no1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is KZVUAKZACKCYQU-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-15(5-3-20(17,18)4-6(5)16)2-7-13-8(14-19-7)9(10,11)12/h5-6,16H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 315.27 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[methyl-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 164633097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).