(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C14H19F3N2O3S — CID 155836907

IUPAC(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(5-11(10)15-8)6-12-9(2)13-7-16-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6H2,1-2H3;(H,6,7)/t8-,10+,11-;/m1./s1
InChIKeySDEIZYUWMJXNTL-WAOCAQFKSA-N
MW352.38 g/mol
LogP2.69
Rot. Bonds2

About (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155836907) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155836907
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(5-11(10)15-8)6-12-9(2)13-7-16-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6H2,1-2H3;(H,6,7)/t8-,10+,11-;/m1./s1
InChIKeySDEIZYUWMJXNTL-WAOCAQFKSA-N
XLogP2.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021768
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
5-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824891
(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155825545
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155828061
8-[2-(Cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155829052
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830235
3-[[(3S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155831279
5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155834053
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155836550
(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155837967
N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155841051

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155836907) is (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is SDEIZYUWMJXNTL-WAOCAQFKSA-N. The full InChI is InChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(5-11(10)15-8)6-12-9(2)13-7-16-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6H2,1-2H3;(H,6,7)/t8-,10+,11-;/m1./s1.
What are the key properties of (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).