(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol

C9H12F4N2O3S — CID 71152332

IUPAC(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
SMILESCNC1=N[C@@H]2[C@@H](F)[C@@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H12F4N2O3S/c1-14-8-15-3-2(10)4(16)5(18-7(3)19-8)6(17)9(11,12)13/h2-7,16-17H,1H3,(H,14,15)/t2-,3-,4-,5+,6-,7-/m1/s1
InChIKeyXRQHNBRZLDPIPJ-HYBKHIPXSA-N
MW304.27 g/mol
LogP0.02
Rot. Bonds1

About (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol

(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 71152332) has the molecular formula C9H12F4N2O3S and a molecular weight of 304.27 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID71152332
Molecular FormulaC9H12F4N2O3S
Molecular Weight304.27 g/mol
Exact Mass304.05
IUPAC Name(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
SMILESCNC1=N[C@@H]2[C@@H](F)[C@@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H12F4N2O3S/c1-14-8-15-3-2(10)4(16)5(18-7(3)19-8)6(17)9(11,12)13/h2-7,16-17H,1H3,(H,14,15)/t2-,3-,4-,5+,6-,7-/m1/s1
InChIKeyXRQHNBRZLDPIPJ-HYBKHIPXSA-N
XLogP0.02
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol (CID 71152332) is (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol is CNC1=N[C@@H]2[C@@H](F)[C@@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is XRQHNBRZLDPIPJ-HYBKHIPXSA-N. The full InChI is InChI=1S/C9H12F4N2O3S/c1-14-8-15-3-2(10)4(16)5(18-7(3)19-8)6(17)9(11,12)13/h2-7,16-17H,1H3,(H,14,15)/t2-,3-,4-,5+,6-,7-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 304.27 g/mol, XLogP of 0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-7-fluoro-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 71152332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).