1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone

C18H19N3O5 — CID 97422339

IUPAC1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCc1nnc([C@]23COC[C@H]2CN(C(=O)Cc2ccc4c(c2)OCO4)C3)o1
InChIInChI=1S/C18H19N3O5/c1-11-19-20-17(26-11)18-8-21(6-13(18)7-23-9-18)16(22)5-12-2-3-14-15(4-12)25-10-24-14/h2-4,13H,5-10H2,1H3/t13-,18-/m1/s1
InChIKeyXUGZCASBZYFYOF-FZKQIMNGSA-N
MW357.37 g/mol
LogP1.08
Rot. Bonds3

About 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone

1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 97422339) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
PubChem CID97422339
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCc1nnc([C@]23COC[C@H]2CN(C(=O)Cc2ccc4c(c2)OCO4)C3)o1
InChIInChI=1S/C18H19N3O5/c1-11-19-20-17(26-11)18-8-21(6-13(18)7-23-9-18)16(22)5-12-2-3-14-15(4-12)25-10-24-14/h2-4,13H,5-10H2,1H3/t13-,18-/m1/s1
InChIKeyXUGZCASBZYFYOF-FZKQIMNGSA-N
XLogP1.08
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124809898
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 72880715
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[(3aS,6aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(cyclohexen-1-yl)ethanone
CID 124807235
2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 124814359
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 162637297
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
CID 166599777
2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 164689640

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone (CID 97422339) is 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone is Cc1nnc([C@]23COC[C@H]2CN(C(=O)Cc2ccc4c(c2)OCO4)C3)o1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is XUGZCASBZYFYOF-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-19-20-17(26-11)18-8-21(6-13(18)7-23-9-18)16(22)5-12-2-3-14-15(4-12)25-10-24-14/h2-4,13H,5-10H2,1H3/t13-,18-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 357.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 97422339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).