(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C15H21F3N2O4S — CID 171695733

IUPAC(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyIPFKJKORSNRMFB-LFELFHSZSA-N
MW382.40 g/mol
LogP2.54
Rot. Bonds4

About (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171695733) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID171695733
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyIPFKJKORSNRMFB-LFELFHSZSA-N
XLogP2.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171695733) is (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is IPFKJKORSNRMFB-LFELFHSZSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;(H,6,7)/t10-,11-,12-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 382.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).