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

C17H23N3O3 — CID 124807235

IUPAC1-[(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
SMILESCc1noc([C@@]23COC[C@@H]2CN(C(=O)CC2=CCCCC2)C3)n1
InChIInChI=1S/C17H23N3O3/c1-12-18-16(23-19-12)17-10-20(8-14(17)9-22-11-17)15(21)7-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3/t14-,17-/m0/s1
InChIKeyIEHIQPHEDUTMJL-YOEHRIQHSA-N
MW317.39 g/mol
LogP1.99
Rot. Bonds3

About 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

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 (PubChem CID 124807235) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124807235
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[(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
SMILESCc1noc([C@@]23COC[C@@H]2CN(C(=O)CC2=CCCCC2)C3)n1
InChIInChI=1S/C17H23N3O3/c1-12-18-16(23-19-12)17-10-20(8-14(17)9-22-11-17)15(21)7-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3/t14-,17-/m0/s1
InChIKeyIEHIQPHEDUTMJL-YOEHRIQHSA-N
XLogP1.99
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc([C@@]23COC[C@@H]2CN(C(=O)CC2=CCCCC2)C3)n1.
What is the InChIKey of 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?
The InChIKey is IEHIQPHEDUTMJL-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-18-16(23-19-12)17-10-20(8-14(17)9-22-11-17)15(21)7-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 317.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124807235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).