3-(1-but-3-enoylpiperidin-3-yl)propanoic acid

C12H19NO3 — CID 62678537

IUPAC3-(1-but-3-enoylpiperidin-3-yl)propanoic acid
SMILESC=CCC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12(15)16/h2,10H,1,3-9H2,(H,15,16)
InChIKeyYIWBDSWFKGAKDY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid

3-(1-but-3-enoylpiperidin-3-yl)propanoic acid (PubChem CID 62678537) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-but-3-enoylpiperidin-3-yl)propanoic acid
PubChem CID62678537
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(1-but-3-enoylpiperidin-3-yl)propanoic acid
SMILESC=CCC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12(15)16/h2,10H,1,3-9H2,(H,15,16)
InChIKeyYIWBDSWFKGAKDY-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
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-3-enoylpiperidin-3-yl)propanoic acid?
The IUPAC name of 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid (CID 62678537) is 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid?
The canonical SMILES for 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid is C=CCC(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid?
The InChIKey is YIWBDSWFKGAKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12(15)16/h2,10H,1,3-9H2,(H,15,16).
What are the key properties of 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid?
3-(1-but-3-enoylpiperidin-3-yl)propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-3-enoylpiperidin-3-yl)propanoic acid is sourced from PubChem (CID 62678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).