1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid

C12H21NO2 — CID 23388584

IUPAC1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid
SMILESC=CC(C)(C)C1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C12H21NO2/c1-5-11(2,3)12(10(14)15)6-8-13(4)9-7-12/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeyRNIFUOUWUGBXHJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds3

About 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid

1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid (PubChem CID 23388584) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid
PubChem CID23388584
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid
SMILESC=CC(C)(C)C1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C12H21NO2/c1-5-11(2,3)12(10(14)15)6-8-13(4)9-7-12/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeyRNIFUOUWUGBXHJ-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid (CID 23388584) is 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid is C=CC(C)(C)C1(C(=O)O)CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid?
The InChIKey is RNIFUOUWUGBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-11(2,3)12(10(14)15)6-8-13(4)9-7-12/h5H,1,6-9H2,2-4H3,(H,14,15).
What are the key properties of 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid?
1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylbut-3-en-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 23388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).