3-(1-but-2-enylpiperidin-2-yl)propanoic acid

C12H21NO2 — CID 76937539

IUPAC3-(1-but-2-enylpiperidin-2-yl)propanoic acid
SMILESCC=CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C12H21NO2/c1-2-3-9-13-10-5-4-6-11(13)7-8-12(14)15/h2-3,11H,4-10H2,1H3,(H,14,15)
InChIKeyDWVCLDKTEFOJOS-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.28
Rot. Bonds5

About 3-(1-but-2-enylpiperidin-2-yl)propanoic acid

3-(1-but-2-enylpiperidin-2-yl)propanoic acid (PubChem CID 76937539) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-(1-but-2-enylpiperidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-but-2-enylpiperidin-2-yl)propanoic acid
PubChem CID76937539
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-(1-but-2-enylpiperidin-2-yl)propanoic acid
SMILESCC=CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C12H21NO2/c1-2-3-9-13-10-5-4-6-11(13)7-8-12(14)15/h2-3,11H,4-10H2,1H3,(H,14,15)
InChIKeyDWVCLDKTEFOJOS-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.28
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-(1-but-2-enylpiperidin-2-yl)propanoic acid?
The IUPAC name of 3-(1-but-2-enylpiperidin-2-yl)propanoic acid (CID 76937539) is 3-(1-but-2-enylpiperidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-but-2-enylpiperidin-2-yl)propanoic acid?
The canonical SMILES for 3-(1-but-2-enylpiperidin-2-yl)propanoic acid is CC=CCN1CCCCC1CCC(=O)O.
What is the InChIKey of 3-(1-but-2-enylpiperidin-2-yl)propanoic acid?
The InChIKey is DWVCLDKTEFOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-9-13-10-5-4-6-11(13)7-8-12(14)15/h2-3,11H,4-10H2,1H3,(H,14,15).
What are the key properties of 3-(1-but-2-enylpiperidin-2-yl)propanoic acid?
3-(1-but-2-enylpiperidin-2-yl)propanoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-2-enylpiperidin-2-yl)propanoic acid is sourced from PubChem (CID 76937539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).