(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate

C14H19NO4 — CID 101012149

IUPAC(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
SMILESCCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O
InChIInChI=1S/C14H19NO4/c1-4-15-13(17)11-8(2)5-6-10(7-19-9(3)16)12(11)14(15)18/h5-6,8,10-12H,4,7H2,1-3H3
InChIKeyKJTUZIPDCLCLOO-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.99
Rot. Bonds3

About (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate

(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate (PubChem CID 101012149) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
PubChem CID101012149
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
SMILESCCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O
InChIInChI=1S/C14H19NO4/c1-4-15-13(17)11-8(2)5-6-10(7-19-9(3)16)12(11)14(15)18/h5-6,8,10-12H,4,7H2,1-3H3
InChIKeyKJTUZIPDCLCLOO-UHFFFAOYSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 101722397
2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 131856954
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 134980033
4-(1,3-Dioxolan-2-yl)-2-[3-[2-(2-ethylbutoxy)ethoxy]propyl]-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 233923
2-Ethylhexyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692049
Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692052
2-O-tert-butyl 4-O-ethyl 1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 53976656
Methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68782200
Undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 70372324
(7-Methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 130276978
(2,7-Dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate
CID 140659920
2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
CID 141274739

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The IUPAC name of (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate (CID 101012149) is (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate.
What is the SMILES notation for (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The canonical SMILES for (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate is CCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O.
What is the InChIKey of (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The InChIKey is KJTUZIPDCLCLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-15-13(17)11-8(2)5-6-10(7-19-9(3)16)12(11)14(15)18/h5-6,8,10-12H,4,7H2,1-3H3.
What are the key properties of (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
(2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate has a molecular weight of 265.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate is sourced from PubChem (CID 101012149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).