(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 155850132

IUPAC(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-3-6-17-11-8-16(13-15-14-9(2)19-13)10-5-4-7-18-12(10)11;3-2(4,5)1(6)7/h3,10-12H,1,4-8H2,2H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyUIRFEUSOVUQVPB-HSASPSRMSA-N
MW395.40 g/mol
LogP2.42
Rot. Bonds4

About (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155850132) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155850132
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-3-6-17-11-8-16(13-15-14-9(2)19-13)10-5-4-7-18-12(10)11;3-2(4,5)1(6)7/h3,10-12H,1,4-8H2,2H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyUIRFEUSOVUQVPB-HSASPSRMSA-N
XLogP2.42
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155850132) is (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is UIRFEUSOVUQVPB-HSASPSRMSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-3-6-17-11-8-16(13-15-14-9(2)19-13)10-5-4-7-18-12(10)11;3-2(4,5)1(6)7/h3,10-12H,1,4-8H2,2H3;(H,6,7)/t10-,11-,12+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).