4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C16H16NO4- — CID 7438754

IUPAC4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/p-1/t9-,12+,13-/m1/s1
InChIKeyKMRLXCQUQIMDDQ-JIMOISOXSA-M
MW286.31 g/mol
LogP0.98
Rot. Bonds2

About 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 7438754) has the molecular formula C16H16NO4- and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID7438754
Molecular FormulaC16H16NO4-
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/p-1/t9-,12+,13-/m1/s1
InChIKeyKMRLXCQUQIMDDQ-JIMOISOXSA-M
XLogP0.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218120
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98256328
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732410
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 7438754) is 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2C1.
What is the InChIKey of 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is KMRLXCQUQIMDDQ-JIMOISOXSA-M. The full InChI is InChI=1S/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/p-1/t9-,12+,13-/m1/s1.
What are the key properties of 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 286.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 7438754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).