6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid

C15H19N3O6 — CID 122113792

IUPAC6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CC(C(=O)O)CCC2C)C1=O
InChIInChI=1S/C15H19N3O6/c1-3-6-16-12(20)13(21)18(15(16)24)8-11(19)17-7-10(14(22)23)5-4-9(17)2/h3,9-10H,1,4-8H2,2H3,(H,22,23)
InChIKeyNNMAYUHKAKJHSK-UHFFFAOYSA-N
MW337.33 g/mol
LogP-0.33
Rot. Bonds5

About 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122113792) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122113792
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CC(C(=O)O)CCC2C)C1=O
InChIInChI=1S/C15H19N3O6/c1-3-6-16-12(20)13(21)18(15(16)24)8-11(19)17-7-10(14(22)23)5-4-9(17)2/h3,9-10H,1,4-8H2,2H3,(H,22,23)
InChIKeyNNMAYUHKAKJHSK-UHFFFAOYSA-N
XLogP-0.33
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122113067
1-[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122114372
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 119437679
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119469746
N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 166375312
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119639366
1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
CID 119403829
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114279
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617
1-[2-(cyclopropylmethoxy)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113926

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid (CID 122113792) is 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid is C=CCN1C(=O)C(=O)N(CC(=O)N2CC(C(=O)O)CCC2C)C1=O.
What is the InChIKey of 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is NNMAYUHKAKJHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-3-6-16-12(20)13(21)18(15(16)24)8-11(19)17-7-10(14(22)23)5-4-9(17)2/h3,9-10H,1,4-8H2,2H3,(H,22,23).
What are the key properties of 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).