(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C12H15NO3 — CID 101192687

IUPAC(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2C[C@H](C(C)=O)C=C[C@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-3-13-11(15)9-5-4-8(7(2)14)6-10(9)12(13)16/h4-5,8-10H,3,6H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyKFZFDLUITWSSEM-BBBLOLIVSA-N
MW221.26 g/mol
LogP0.77
Rot. Bonds2

About (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101192687) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID101192687
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2C[C@H](C(C)=O)C=C[C@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-3-13-11(15)9-5-4-8(7(2)14)6-10(9)12(13)16/h4-5,8-10H,3,6H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyKFZFDLUITWSSEM-BBBLOLIVSA-N
XLogP0.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2954371
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid
CID 129494398
5-ethyl-2-(2-hydroxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202402
2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202406
4-acetylcyclopent-2-en-1-one
CID 16753251
3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
CID 129499996
2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione
CID 18345230
6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 142697681
3-acetyl-1-ethyl-6-methyl-3H-indol-2-one
CID 14003256
(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 98535287

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 101192687) is (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)[C@H]2C[C@H](C(C)=O)C=C[C@H]2C1=O.
What is the InChIKey of (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KFZFDLUITWSSEM-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13-11(15)9-5-4-8(7(2)14)6-10(9)12(13)16/h4-5,8-10H,3,6H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101192687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).