1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid

C20H24N2O5 — CID 122120013

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H24N2O5/c1-11(2)16(19(25)21-9-12(3)8-13(10-21)20(26)27)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,11-13,16H,8-10H2,1-3H3,(H,26,27)
InChIKeyNVMOOESEQGJIGZ-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122120013) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122120013
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H24N2O5/c1-11(2)16(19(25)21-9-12(3)8-13(10-21)20(26)27)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,11-13,16H,8-10H2,1-3H3,(H,26,27)
InChIKeyNVMOOESEQGJIGZ-UHFFFAOYSA-N
XLogP1.88
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
5-methyl-1-[3-methyl-2-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122119830
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22747960
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122120013) is 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NVMOOESEQGJIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-11(2)16(19(25)21-9-12(3)8-13(10-21)20(26)27)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,11-13,16H,8-10H2,1-3H3,(H,26,27).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122120013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).