2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C21H25F3N2O6 — CID 155847891

IUPAC2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]2O1)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4.C2HF3O2/c22-19(20-14-2-3-14)7-15-6-13-9-21(10-18(13)25-15)8-12-1-4-16-17(5-12)24-11-23-16;3-2(4,5)1(6)7/h1,4-5,13-15,18H,2-3,6-11H2,(H,20,22);(H,6,7)/t13-,15+,18+;/m0./s1
InChIKeyMAWQLQKZAJKRKY-CSPYUEOBSA-N
MW458.43 g/mol
LogP2.31
Rot. Bonds5

About 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155847891) has the molecular formula C21H25F3N2O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155847891
Molecular FormulaC21H25F3N2O6
Molecular Weight458.43 g/mol
Exact Mass458.17
IUPAC Name2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]2O1)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4.C2HF3O2/c22-19(20-14-2-3-14)7-15-6-13-9-21(10-18(13)25-15)8-12-1-4-16-17(5-12)24-11-23-16;3-2(4,5)1(6)7/h1,4-5,13-15,18H,2-3,6-11H2,(H,20,22);(H,6,7)/t13-,15+,18+;/m0./s1
InChIKeyMAWQLQKZAJKRKY-CSPYUEOBSA-N
XLogP2.31
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155851872
1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155845791
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352
2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155855813
2-[(2R,3aS,6aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 171695415
2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)
CID 155830158
(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850095
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(oxan-4-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171693443
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155847891) is 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is O=C(C[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]2O1)NC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MAWQLQKZAJKRKY-CSPYUEOBSA-N. The full InChI is InChI=1S/C19H24N2O4.C2HF3O2/c22-19(20-14-2-3-14)7-15-6-13-9-21(10-18(13)25-15)8-12-1-4-16-17(5-12)24-11-23-16;3-2(4,5)1(6)7/h1,4-5,13-15,18H,2-3,6-11H2,(H,20,22);(H,6,7)/t13-,15+,18+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).