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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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).