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

C16H17NO4 — CID 7074062

IUPAC3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)/t9-,12+,13-/m1/s1
InChIKeyWOFONWUCBAKESQ-JIMOISOXSA-N
MW287.31 g/mol
LogP2.31
Rot. Bonds2

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

3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid (PubChem CID 7074062) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
PubChem CID7074062
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)/t9-,12+,13-/m1/s1
InChIKeyWOFONWUCBAKESQ-JIMOISOXSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2900333
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99736229
N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2932824
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 11947267
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543043
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947227
(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218118

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid?
The IUPAC name of 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid (CID 7074062) is 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid is C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]2C1.
What is the InChIKey of 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid?
The InChIKey is WOFONWUCBAKESQ-JIMOISOXSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)/t9-,12+,13-/m1/s1.
What are the key properties of 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid?
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid is sourced from PubChem (CID 7074062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).