(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H24F6N2O6S — CID 155826843

IUPAC(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(CC3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.2C2HF3O2/c1-10-16-12(9-20-10)6-19-15-5-17(4-11-2-3-11)14-8-18-7-13(14)15;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyKNGCFHSSMISNQY-ALGQTRDQSA-N
MW522.46 g/mol
LogP3.34
Rot. Bonds5

About (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826843) has the molecular formula C19H24F6N2O6S and a molecular weight of 522.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826843
Molecular FormulaC19H24F6N2O6S
Molecular Weight522.46 g/mol
Exact Mass522.13
IUPAC Name(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(CC3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.2C2HF3O2/c1-10-16-12(9-20-10)6-19-15-5-17(4-11-2-3-11)14-8-18-7-13(14)15;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyKNGCFHSSMISNQY-ALGQTRDQSA-N
XLogP3.34
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155826843) is (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CO[C@H]2CN(CC3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KNGCFHSSMISNQY-ALGQTRDQSA-N. The full InChI is InChI=1S/C15H22N2O2S.2C2HF3O2/c1-10-16-12(9-20-10)6-19-15-5-17(4-11-2-3-11)14-8-18-7-13(14)15;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1.
What are the key properties of (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).