3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

C16H23N3O2 — CID 72937122

IUPAC3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(c2ccnc(C)n2)C1
InChIInChI=1S/C16H23N3O2/c1-12(2)5-8-16(15(20)21)7-4-10-19(11-16)14-6-9-17-13(3)18-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyXIUGDUFOEISLMT-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds4

About 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 72937122) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID72937122
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(c2ccnc(C)n2)C1
InChIInChI=1S/C16H23N3O2/c1-12(2)5-8-16(15(20)21)7-4-10-19(11-16)14-6-9-17-13(3)18-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyXIUGDUFOEISLMT-UHFFFAOYSA-N
XLogP2.81
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 72937122) is 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(c2ccnc(C)n2)C1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is XIUGDUFOEISLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)5-8-16(15(20)21)7-4-10-19(11-16)14-6-9-17-13(3)18-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).