4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H23F3N2O3S — CID 127021793

IUPAC4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1CCC[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2OS.C2HF3O2/c1-10-15-12(9-18-10)7-16-6-11-4-3-5-14(17-2)13(11)8-16;3-2(4,5)1(6)7/h9,11,13-14H,3-8H2,1-2H3;(H,6,7)/t11-,13+,14?;/m1./s1
InChIKeyZLLNOIFYQIILHH-AKYFCJFGSA-N
MW380.43 g/mol
LogP3.33
Rot. Bonds3

About 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127021793) has the molecular formula C16H23F3N2O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127021793
Molecular FormulaC16H23F3N2O3S
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC Name4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1CCC[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2OS.C2HF3O2/c1-10-15-12(9-18-10)7-16-6-11-4-3-5-14(17-2)13(11)8-16;3-2(4,5)1(6)7/h9,11,13-14H,3-8H2,1-2H3;(H,6,7)/t11-,13+,14?;/m1./s1
InChIKeyZLLNOIFYQIILHH-AKYFCJFGSA-N
XLogP3.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127021793) is 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is COC1CCC[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZLLNOIFYQIILHH-AKYFCJFGSA-N. The full InChI is InChI=1S/C14H22N2OS.C2HF3O2/c1-10-15-12(9-18-10)7-16-6-11-4-3-5-14(17-2)13(11)8-16;3-2(4,5)1(6)7/h9,11,13-14H,3-8H2,1-2H3;(H,6,7)/t11-,13+,14?;/m1./s1.
What are the key properties of 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 380.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,7aS)-4-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).