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

C16H21F3N2O6S2 — CID 155840492

IUPAC(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CN(S(=O)(=O)C3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O4S2.C2HF3O2/c1-9-15-10(8-21-9)5-20-14-4-16(13-7-19-6-12(13)14)22(17,18)11-2-3-11;3-2(4,5)1(6)7/h8,11-14H,2-7H2,1H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyCOWNNEHCICPNDX-VDTKTRGNSA-N
MW458.48 g/mol
LogP1.79
Rot. Bonds5

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

(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155840492) has the molecular formula C16H21F3N2O6S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155840492
Molecular FormulaC16H21F3N2O6S2
Molecular Weight458.48 g/mol
Exact Mass458.08
IUPAC Name(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CN(S(=O)(=O)C3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O4S2.C2HF3O2/c1-9-15-10(8-21-9)5-20-14-4-16(13-7-19-6-12(13)14)22(17,18)11-2-3-11;3-2(4,5)1(6)7/h8,11-14H,2-7H2,1H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyCOWNNEHCICPNDX-VDTKTRGNSA-N
XLogP1.79
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155840492) is (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@H]2CN(S(=O)(=O)C3CC3)[C@@H]3COC[C@H]23)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is COWNNEHCICPNDX-VDTKTRGNSA-N. The full InChI is InChI=1S/C14H20N2O4S2.C2HF3O2/c1-9-15-10(8-21-9)5-20-14-4-16(13-7-19-6-12(13)14)22(17,18)11-2-3-11;3-2(4,5)1(6)7/h8,11-14H,2-7H2,1H3;(H,6,7)/t12-,13+,14-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).