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

C18H24F6N2O6S — CID 155849696

IUPAC(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(C(C)C)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-9(2)16-4-14(12-6-17-7-13(12)16)18-5-11-8-19-10(3)15-11;2*3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
InChIKeyQGWFEGOUGVSGGI-LBQKQKPTSA-N
MW510.45 g/mol
LogP3.34
Rot. Bonds4

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

(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849696) has the molecular formula C18H24F6N2O6S and a molecular weight of 510.45 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849696
Molecular FormulaC18H24F6N2O6S
Molecular Weight510.45 g/mol
Exact Mass510.13
IUPAC Name(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CO[C@H]2CN(C(C)C)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-9(2)16-4-14(12-6-17-7-13(12)16)18-5-11-8-19-10(3)15-11;2*3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
InChIKeyQGWFEGOUGVSGGI-LBQKQKPTSA-N
XLogP3.34
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-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)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155849696) is (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-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)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CO[C@H]2CN(C(C)C)[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)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QGWFEGOUGVSGGI-LBQKQKPTSA-N. The full InChI is InChI=1S/C14H22N2O2S.2C2HF3O2/c1-9(2)16-4-14(12-6-17-7-13(12)16)18-5-11-8-19-10(3)15-11;2*3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1.
What are the key properties of (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).