1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone

C11H15NO2 — CID 174169304

IUPAC1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C11H15NO2/c1-6(13)11-10-7(5-12(11)2)8-3-4-9(10)14-8/h3-4,7-11H,5H2,1-2H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyHPCORYGFJRPILJ-RCZSTQMZSA-N
MW193.25 g/mol
LogP0.46
Rot. Bonds1

About 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone

1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone (PubChem CID 174169304) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone
PubChem CID174169304
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C11H15NO2/c1-6(13)11-10-7(5-12(11)2)8-3-4-9(10)14-8/h3-4,7-11H,5H2,1-2H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyHPCORYGFJRPILJ-RCZSTQMZSA-N
XLogP0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139192280
ethane;1-(6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrano[2,3-c]pyrrol-5-yl)ethanone
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CID 142089656
1-(6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-5-yl)ethanone
CID 58849992
(1R,2S,3R,6S,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-ol
CID 13388579
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CID 134856342
(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 139055732
1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
CID 45085035
3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
CID 163581282
1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone
CID 59400942
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone (CID 174169304) is 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone is CC(=O)[C@@H]1[C@@H]2[C@H](CN1C)[C@@H]1C=C[C@H]2O1.
What is the InChIKey of 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone?
The InChIKey is HPCORYGFJRPILJ-RCZSTQMZSA-N. The full InChI is InChI=1S/C11H15NO2/c1-6(13)11-10-7(5-12(11)2)8-3-4-9(10)14-8/h3-4,7-11H,5H2,1-2H3/t7-,8+,9-,10-,11-/m1/s1.
What are the key properties of 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone?
1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone has a molecular weight of 193.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,4S,7R,7aS)-2-methyl-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-1-yl]ethanone is sourced from PubChem (CID 174169304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).