2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C13H20N2O4 — CID 103194981

IUPAC2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCNC(=O)C1CCCN(C(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-10(7-15)11(16)14-3/h10H,4-7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyHJQZTPSGBDYGKS-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.39
Rot. Bonds3

About 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 103194981) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID103194981
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCNC(=O)C1CCCN(C(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-10(7-15)11(16)14-3/h10H,4-7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyHJQZTPSGBDYGKS-UHFFFAOYSA-N
XLogP0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
1-[2-(azetidin-3-ylidene)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103195246
1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 47406835
1-[2-(cyanomethylamino)-2-oxoacetyl]-N-methylpiperidine-3-carboxamide
CID 103195511
1-acetyl-N-methylpyrrolidine-3-carboxamide;ethane
CID 171808100
1-[3-(methylcarbamoyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 103941342
3-[3-(methylcarbamoyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 103551311
2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]acetic acid
CID 103197217
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
1-[(2R)-2-aminopropanoyl]-N-methylpiperidine-3-carboxamide
CID 103796761
1-N-cyclobutyl-3-N-methylpiperidine-1,3-dicarboxamide
CID 113239797
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 103194981) is 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CNC(=O)C1CCCN(C(=O)C(C)=C(C)C(=O)O)C1.
What is the InChIKey of 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is HJQZTPSGBDYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-10(7-15)11(16)14-3/h10H,4-7H2,1-3H3,(H,14,16)(H,18,19).
What are the key properties of 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 103194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).