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

C14H19F3N2O3S — CID 155853102

IUPAC(2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3C[C@@H](C)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(6-12(10)15-8)5-11-7-16-9(2)13-11;3-2(4,5)1(6)7/h7-8,10,12H,3-6H2,1-2H3;(H,6,7)/t8-,10+,12-;/m1./s1
InChIKeyVQELVOXAROTZQN-RBJCUBAZSA-N
MW352.38 g/mol
LogP2.69
Rot. Bonds2

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

(2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853102) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853102
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name(2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3C[C@@H](C)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(6-12(10)15-8)5-11-7-16-9(2)13-11;3-2(4,5)1(6)7/h7-8,10,12H,3-6H2,1-2H3;(H,6,7)/t8-,10+,12-;/m1./s1
InChIKeyVQELVOXAROTZQN-RBJCUBAZSA-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155853102) is (2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3C[C@@H](C)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is VQELVOXAROTZQN-RBJCUBAZSA-N. The full InChI is InChI=1S/C12H18N2OS.C2HF3O2/c1-8-3-10-4-14(6-12(10)15-8)5-11-7-16-9(2)13-11;3-2(4,5)1(6)7/h7-8,10,12H,3-6H2,1-2H3;(H,6,7)/t8-,10+,12-;/m1./s1.
What are the key properties of (2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).