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

C13H18F3N3O6S — CID 155836696

IUPAC(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O4S.C2HF3O2/c1-13-4-11(12-7-13)19(15,16)14-3-10(17-2)8-5-18-6-9(8)14;3-2(4,5)1(6)7/h4,7-10H,3,5-6H2,1-2H3;(H,6,7)/t8-,9+,10-;/m0./s1
InChIKeyYUIGXHSGWKBLNM-JYNKJOSWSA-N
MW401.36 g/mol
LogP0.09
Rot. Bonds3

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

(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155836696) has the molecular formula C13H18F3N3O6S and a molecular weight of 401.36 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155836696
Molecular FormulaC13H18F3N3O6S
Molecular Weight401.36 g/mol
Exact Mass401.09
IUPAC Name(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O4S.C2HF3O2/c1-13-4-11(12-7-13)19(15,16)14-3-10(17-2)8-5-18-6-9(8)14;3-2(4,5)1(6)7/h4,7-10H,3,5-6H2,1-2H3;(H,6,7)/t8-,9+,10-;/m0./s1
InChIKeyYUIGXHSGWKBLNM-JYNKJOSWSA-N
XLogP0.09
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-(2-methylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023814
N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823656
(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155823725
1-[(1S,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155823774
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155824307
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
(3R,3aR,6aS)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839139
N,N-dimethyl-2-[(5S,6S)-5-methyl-4-(1-methylimidazol-4-yl)sulfonyl-1,4-oxazepan-6-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 155843829
(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155844699
(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
CID 155844957
1-[(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155849202
(7R,8aS)-7-(cyclopropylmethoxy)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171693615

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155836696) is (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-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)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YUIGXHSGWKBLNM-JYNKJOSWSA-N. The full InChI is InChI=1S/C11H17N3O4S.C2HF3O2/c1-13-4-11(12-7-13)19(15,16)14-3-10(17-2)8-5-18-6-9(8)14;3-2(4,5)1(6)7/h4,7-10H,3,5-6H2,1-2H3;(H,6,7)/t8-,9+,10-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 401.36 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).