[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid

C14H19NO6 — CID 153353678

IUPAC[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
SMILESCC(=O)O.CCN1C(=O)[C@H]2[C@H](CC=C[C@H]2OC(C)=O)C1=O
InChIInChI=1S/C12H15NO4.C2H4O2/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16;1-2(3)4/h4,6,8-10H,3,5H2,1-2H3;1H3,(H,3,4)/t8-,9+,10-;/m0./s1
InChIKeyXYCRRVDUGNQEPU-JYNKJOSWSA-N
MW297.31 g/mol
LogP0.59
Rot. Bonds2

About [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid

[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid (PubChem CID 153353678) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid.

Molecular Properties

Compound Name[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
PubChem CID153353678
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
SMILESCC(=O)O.CCN1C(=O)[C@H]2[C@H](CC=C[C@H]2OC(C)=O)C1=O
InChIInChI=1S/C12H15NO4.C2H4O2/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16;1-2(3)4/h4,6,8-10H,3,5H2,1-2H3;1H3,(H,3,4)/t8-,9+,10-;/m0./s1
InChIKeyXYCRRVDUGNQEPU-JYNKJOSWSA-N
XLogP0.59
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid with MolForge

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Related Compounds

[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 153353676
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
CID 124920226
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(3aS,5S,7aR)-5-acetyl-2-ethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101192687
(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71485311
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
CID 139417091
[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
CID 135045998
[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
CID 71745541

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid?
The IUPAC name of [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid (CID 153353678) is [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid.
What is the SMILES notation for [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid?
The canonical SMILES for [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid is CC(=O)O.CCN1C(=O)[C@H]2[C@H](CC=C[C@H]2OC(C)=O)C1=O.
What is the InChIKey of [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid?
The InChIKey is XYCRRVDUGNQEPU-JYNKJOSWSA-N. The full InChI is InChI=1S/C12H15NO4.C2H4O2/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16;1-2(3)4/h4,6,8-10H,3,5H2,1-2H3;1H3,(H,3,4)/t8-,9+,10-;/m0./s1.
What are the key properties of [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid?
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid has a molecular weight of 297.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid is sourced from PubChem (CID 153353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).