4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid

C12H21NO2 — CID 123690597

IUPAC4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid
SMILESCC=C(C)CN1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-4-10(2)9-13-7-5-12(3,6-8-13)11(14)15/h4H,5-9H2,1-3H3,(H,14,15)
InChIKeyISBUEBCUMVGKKB-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds3

About 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid

4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid (PubChem CID 123690597) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid
PubChem CID123690597
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid
SMILESCC=C(C)CN1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-4-10(2)9-13-7-5-12(3,6-8-13)11(14)15/h4H,5-9H2,1-3H3,(H,14,15)
InChIKeyISBUEBCUMVGKKB-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid (CID 123690597) is 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid is CC=C(C)CN1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid?
The InChIKey is ISBUEBCUMVGKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-10(2)9-13-7-5-12(3,6-8-13)11(14)15/h4H,5-9H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid?
4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylbut-2-enyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 123690597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).