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

C13H17NO4 — CID 104962858

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H17NO4/c1-3-13(2,12(17)18)14-10(15)8-6-4-5-7-9(8)11(14)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+,13?
InChIKeyBWNFZAGKTHEOBI-PHXKMMTBSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds3

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

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid (PubChem CID 104962858) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
PubChem CID104962858
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H17NO4/c1-3-13(2,12(17)18)14-10(15)8-6-4-5-7-9(8)11(14)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+,13?
InChIKeyBWNFZAGKTHEOBI-PHXKMMTBSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.19
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

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
CID 104962883
ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23628680
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113294587
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154283995
2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid
CID 79792390
(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 107861673
2-(1-hydroxybutan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61207522
(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963199
2-(3-tert-butylazetidin-1-yl)-2-methylbutanoic acid
CID 79801551
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(tert-butylcarbamoyl)acetamide
CID 7952001

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid (CID 104962858) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid?
The InChIKey is BWNFZAGKTHEOBI-PHXKMMTBSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-13(2,12(17)18)14-10(15)8-6-4-5-7-9(8)11(14)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+,13?.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 104962858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).