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

C17H23F3N2O4S — CID 155848314

IUPAC(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc2scnc2C)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-3-6-18-13-8-17(9-14-11(2)16-10-20-14)12-5-4-7-19-15(12)13;3-2(4,5)1(6)7/h3,10,12-13,15H,1,4-9H2,2H3;(H,6,7)/t12-,13+,15+;/m1./s1
InChIKeyFZHFFERGCWILEZ-OQSTVXQLSA-N
MW408.44 g/mol
LogP3.02
Rot. Bonds5

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

(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155848314) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155848314
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc2scnc2C)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-3-6-18-13-8-17(9-14-11(2)16-10-20-14)12-5-4-7-19-15(12)13;3-2(4,5)1(6)7/h3,10,12-13,15H,1,4-9H2,2H3;(H,6,7)/t12-,13+,15+;/m1./s1
InChIKeyFZHFFERGCWILEZ-OQSTVXQLSA-N
XLogP3.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155848314) is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc2scnc2C)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 FZHFFERGCWILEZ-OQSTVXQLSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-3-6-18-13-8-17(9-14-11(2)16-10-20-14)12-5-4-7-19-15(12)13;3-2(4,5)1(6)7/h3,10,12-13,15H,1,4-9H2,2H3;(H,6,7)/t12-,13+,15+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 408.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 155848314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).