1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid

C12H20N2O3 — CID 138491070

IUPAC1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESCN(C)CC=CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyFGCYGGYSTPHZJR-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.43
Rot. Bonds4

About 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid

1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 138491070) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
PubChem CID138491070
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESCN(C)CC=CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyFGCYGGYSTPHZJR-UHFFFAOYSA-N
XLogP0.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 81119200
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
1-[4-(dimethylamino)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 43586350
(3R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120822
1-acetylpiperidine-3-carboxylic acid
CID 14043896
(3R)-1-(dimethylaminocarbamoyl)piperidine-3-carboxylic acid
CID 83020621
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854
(3S)-1-[butan-2-yl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126152
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid (CID 138491070) is 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid is CN(C)CC=CC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is FGCYGGYSTPHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138491070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).