3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid

C15H21NO4 — CID 104962883

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11(8-12(17)18)16-13(19)9-6-4-5-7-10(9)14(16)20/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)/t9-,10+,11?
InChIKeyOSTJUMLLPMBFMT-ZACCUICWSA-N
MW279.34 g/mol
LogP1.83
Rot. Bonds3

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid (PubChem CID 104962883) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
PubChem CID104962883
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11(8-12(17)18)16-13(19)9-6-4-5-7-10(9)14(16)20/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)/t9-,10+,11?
InChIKeyOSTJUMLLPMBFMT-ZACCUICWSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.83
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

4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114391666
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
CID 104962858
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
2-(1-hydroxybutan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61207522
(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 107861673
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 43096642
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid (CID 104962883) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid?
The InChIKey is OSTJUMLLPMBFMT-ZACCUICWSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)11(8-12(17)18)16-13(19)9-6-4-5-7-10(9)14(16)20/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)/t9-,10+,11?.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 104962883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).