(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C16H16F3N3O4 — CID 146591542

IUPAC(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILES[O-][n+]1onc(CN2C[C@H]3COC[C@H]3C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)25-13-3-1-10(2-4-13)15-14(20-26-22(15)23)7-21-5-11-8-24-9-12(11)6-21/h1-4,11-12H,5-9H2/t11-,12+
InChIKeyGLFTVBZFDHCDMQ-TXEJJXNPSA-N
MW371.32 g/mol
LogP1.95
Rot. Bonds4

About (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 146591542) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID146591542
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILES[O-][n+]1onc(CN2C[C@H]3COC[C@H]3C2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)25-13-3-1-10(2-4-13)15-14(20-26-22(15)23)7-21-5-11-8-24-9-12(11)6-21/h1-4,11-12H,5-9H2/t11-,12+
InChIKeyGLFTVBZFDHCDMQ-TXEJJXNPSA-N
XLogP1.95
TPSA74.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 146591542) is (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is [O-][n+]1onc(CN2C[C@H]3COC[C@H]3C2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is GLFTVBZFDHCDMQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)25-13-3-1-10(2-4-13)15-14(20-26-22(15)23)7-21-5-11-8-24-9-12(11)6-21/h1-4,11-12H,5-9H2/t11-,12+.
What are the key properties of (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 371.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 146591542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).