3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid

C12H19NO4 — CID 141145672

IUPAC3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-9(2)4-6-12(10(14)15)5-3-7-13(8-12)11(16)17/h4H,3,5-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMCNDIKXATBFSDZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.19
Rot. Bonds3

About 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid

3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid (PubChem CID 141145672) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid
PubChem CID141145672
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-9(2)4-6-12(10(14)15)5-3-7-13(8-12)11(16)17/h4H,3,5-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMCNDIKXATBFSDZ-UHFFFAOYSA-N
XLogP2.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dimethylethyl) 3-(2-propen-1-yl)-1,3-piperidinedicarboxylate
CID 45074223
1-{1-[(Tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}cyclopropane-1-carboxylic acid
CID 137963745
(3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-1,3-dicarboxylic acid
CID 176130054
(E)-6-(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)-4-methylhex-4-enoic acid
CID 5857025
1-Acetyl-4-prop-1-en-2-ylpiperidine-3-carboxylic acid
CID 20793421
1-Tert-butyl 3-ethyl 3-(3-methylbut-2-en-1-yl)piperidine-1,3-dicarboxylate
CID 57970759
3-(1-Methylallyl)piperidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293277
1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
CID 66690922
1-Docosa-4,7,10,13,16,19-hexaenoylpiperidine-3-carboxylic acid
CID 66690923
1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
CID 66695447
1-(3,3-Dimethylbutanoyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 68063357
4-(2-Methylprop-2-enyl)piperidine-1,4-dicarboxylic acid
CID 69972415

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid (CID 141145672) is 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)O)C1.
What is the InChIKey of 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is MCNDIKXATBFSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(2)4-6-12(10(14)15)5-3-7-13(8-12)11(16)17/h4H,3,5-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid?
3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 141145672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).