3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid

C15H17NO4 — CID 63794241

IUPAC3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
SMILESCC1CC(=O)N(CCc2cccc(C(=O)O)c2)C(=O)C1
InChIInChI=1S/C15H17NO4/c1-10-7-13(17)16(14(18)8-10)6-5-11-3-2-4-12(9-11)15(19)20/h2-4,9-10H,5-8H2,1H3,(H,19,20)
InChIKeyOLVNEQTVTMUFOA-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.71
Rot. Bonds4

About 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid

3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid (PubChem CID 63794241) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
PubChem CID63794241
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
SMILESCC1CC(=O)N(CCc2cccc(C(=O)O)c2)C(=O)C1
InChIInChI=1S/C15H17NO4/c1-10-7-13(17)16(14(18)8-10)6-5-11-3-2-4-12(9-11)15(19)20/h2-4,9-10H,5-8H2,1H3,(H,19,20)
InChIKeyOLVNEQTVTMUFOA-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
CID 79875096
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
4-(4-methylphenyl)-1-(2-phenylethyl)piperidine-2,6-dione
CID 46298395

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid (CID 63794241) is 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid is CC1CC(=O)N(CCc2cccc(C(=O)O)c2)C(=O)C1.
What is the InChIKey of 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid?
The InChIKey is OLVNEQTVTMUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-7-13(17)16(14(18)8-10)6-5-11-3-2-4-12(9-11)15(19)20/h2-4,9-10H,5-8H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid?
3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 63794241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).