2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid

C13H23NO2 — CID 83198227

IUPAC2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid
SMILESC=CC(C)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-5-10(2)14-8-6-7-11(9-14)13(3,4)12(15)16/h5,10-11H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyMXCUADHLYKBNNF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid

2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid (PubChem CID 83198227) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid
PubChem CID83198227
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid
SMILESC=CC(C)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-5-10(2)14-8-6-7-11(9-14)13(3,4)12(15)16/h5,10-11H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyMXCUADHLYKBNNF-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[1-(4-methylpentan-2-yl)piperidin-3-yl]propanoic acid
CID 83199298
2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197149
2-methyl-2-[1-[1-(methylamino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 83198222
2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199158
2-methyl-2-[1-(1-propan-2-ylpyrrolidin-3-yl)piperidin-3-yl]propanoic acid
CID 83198680
2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
CID 83197883
2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198528
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
2-methyl-2-[1-(1-thiophen-2-ylpropyl)piperidin-3-yl]propanoic acid
CID 83198545
(3R)-1-but-3-en-2-yl-N-propan-2-ylpiperidin-3-amine
CID 166764327

Frequently Asked Questions

What is the IUPAC name of 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid (CID 83198227) is 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid is C=CC(C)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid?
The InChIKey is MXCUADHLYKBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-10(2)14-8-6-7-11(9-14)13(3,4)12(15)16/h5,10-11H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid?
2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83198227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).