methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate

C20H24N2O5 — CID 3903323

IUPACmethyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H24N2O5/c1-12(2)16(19(25)21-10-8-13(9-11-21)20(26)27-3)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyXAOQPOHYZMIPFN-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.72
Rot. Bonds4

About methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate

methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate (PubChem CID 3903323) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
PubChem CID3903323
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H24N2O5/c1-12(2)16(19(25)21-10-8-13(9-11-21)20(26)27-3)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyXAOQPOHYZMIPFN-UHFFFAOYSA-N
XLogP1.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
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-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 120820348
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
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55590484
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate (CID 3903323) is methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate?
The InChIKey is XAOQPOHYZMIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(2)16(19(25)21-10-8-13(9-11-21)20(26)27-3)22-17(23)14-6-4-5-7-15(14)18(22)24/h4-7,12-13,16H,8-11H2,1-3H3.
What are the key properties of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate?
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3903323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).