3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C12H21NO2 — CID 63137109

IUPAC3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-8-13-7-4-6-12(3,9-13)11(14)15/h5H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyIDUMOVDOWXDTHI-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds3

About 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 63137109) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID63137109
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-8-13-7-4-6-12(3,9-13)11(14)15/h5H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyIDUMOVDOWXDTHI-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 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 63137109) is 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCN1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is IDUMOVDOWXDTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)5-8-13-7-4-6-12(3,9-13)11(14)15/h5H,4,6-9H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
3-methyl-1-(3-methylbut-2-enyl)piperidine-3-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 3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63137109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).