[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate

C12H15NO4 — CID 54590195

IUPAC[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H15NO4/c1-6-3-4-8(5-17-7(2)14)10-9(6)11(15)13-12(10)16/h3-4,6,8-10H,5H2,1-2H3,(H,13,15,16)/t6-,8-,9-,10+/m0/s1
InChIKeyJQJMHNSGLQYCHM-MIBSWOBISA-N
MW237.25 g/mol
LogP0.26
Rot. Bonds2

About [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate

[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate (PubChem CID 54590195) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
PubChem CID54590195
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H15NO4/c1-6-3-4-8(5-17-7(2)14)10-9(6)11(15)13-12(10)16/h3-4,6,8-10H,5H2,1-2H3,(H,13,15,16)/t6-,8-,9-,10+/m0/s1
InChIKeyJQJMHNSGLQYCHM-MIBSWOBISA-N
XLogP0.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
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
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 134980033
ethyl (1RS,2RS,6RS)-9-oxo-8-azabicyclo[4.3.0]non-4-ene-2-carboxylate
CID 54398625
(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-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
CID 141279360
7a-(2-hexoxyethyl)-3aH-isoindole-1,3-dione
CID 141709013
2-(1,3-dioxo-7,7a-dihydro-4H-isoindol-3a-yl)ethyl prop-2-enoate
CID 152275534
Butyl 2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylate
CID 249926
4-(Hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313860
(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 54590670
(2-Ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 101012149

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate (CID 54590195) is [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate is CC(=O)OC[C@@H]1C=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21.
What is the InChIKey of [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
The InChIKey is JQJMHNSGLQYCHM-MIBSWOBISA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-3-4-8(5-17-7(2)14)10-9(6)11(15)13-12(10)16/h3-4,6,8-10H,5H2,1-2H3,(H,13,15,16)/t6-,8-,9-,10+/m0/s1.
What are the key properties of [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate?
[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate has a molecular weight of 237.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate is sourced from PubChem (CID 54590195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).