4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H18N2O4 — CID 76991584

IUPAC4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCC1C(N)=O
InChIInChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-6-4-3-5-9(14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18)
InChIKeyMSFVEKXOUKTOGS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.27
Rot. Bonds3

About 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991584) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991584
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCC1C(N)=O
InChIInChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-6-4-3-5-9(14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18)
InChIKeyMSFVEKXOUKTOGS-UHFFFAOYSA-N
XLogP0.27
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.27
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

4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991376
4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104891488
1-propanoylpiperidine-2-carboxamide
CID 60717244
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
1-oxaldehydoylpiperidine-2-carboxamide
CID 123380194
(2S)-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
CID 173098418
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
4-(2-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 43222532
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991584) is 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCCC1C(N)=O.
What is the InChIKey of 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MSFVEKXOUKTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(8(2)12(17)18)11(16)14-6-4-3-5-9(14)10(13)15/h9H,3-6H2,1-2H3,(H2,13,15)(H,17,18).
What are the key properties of 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).