(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid

C17H17NO4 — CID 51893052

IUPAC(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
SMILESC[C@H]1C=C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C17H17NO4/c1-10-7-8-12-14(13(10)17(21)22)16(20)18(15(12)19)9-11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3,(H,21,22)/t10-,12+,13+,14-/m0/s1
InChIKeyUCZUDAKVCZKMKS-ASEORRQLSA-N
MW299.33 g/mol
LogP1.69
Rot. Bonds3

About (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid

(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid (PubChem CID 51893052) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
PubChem CID51893052
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
SMILESC[C@H]1C=C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C17H17NO4/c1-10-7-8-12-14(13(10)17(21)22)16(20)18(15(12)19)9-11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3,(H,21,22)/t10-,12+,13+,14-/m0/s1
InChIKeyUCZUDAKVCZKMKS-ASEORRQLSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 124855999
2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 167761398
(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide
CID 11112297
(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27039294
2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 167770073
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The IUPAC name of (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid (CID 51893052) is (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid is C[C@H]1C=C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The InChIKey is UCZUDAKVCZKMKS-ASEORRQLSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-7-8-12-14(13(10)17(21)22)16(20)18(15(12)19)9-11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3,(H,21,22)/t10-,12+,13+,14-/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 51893052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).