2-(3-cyanopiperidin-1-yl)but-3-enoic acid

C10H14N2O2 — CID 164650468

IUPAC2-(3-cyanopiperidin-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-2-9(10(13)14)12-5-3-4-8(6-11)7-12/h2,8-9H,1,3-5,7H2,(H,13,14)
InChIKeyXOEPNOWFBMHZSA-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.86
Rot. Bonds3

About 2-(3-cyanopiperidin-1-yl)but-3-enoic acid

2-(3-cyanopiperidin-1-yl)but-3-enoic acid (PubChem CID 164650468) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(3-cyanopiperidin-1-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-cyanopiperidin-1-yl)but-3-enoic acid
PubChem CID164650468
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-(3-cyanopiperidin-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCCC(C#N)C1
InChIInChI=1S/C10H14N2O2/c1-2-9(10(13)14)12-5-3-4-8(6-11)7-12/h2,8-9H,1,3-5,7H2,(H,13,14)
InChIKeyXOEPNOWFBMHZSA-UHFFFAOYSA-N
XLogP0.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-cyanopiperidin-1-yl)but-3-enoic acid?
The IUPAC name of 2-(3-cyanopiperidin-1-yl)but-3-enoic acid (CID 164650468) is 2-(3-cyanopiperidin-1-yl)but-3-enoic acid.
What is the SMILES notation for 2-(3-cyanopiperidin-1-yl)but-3-enoic acid?
The canonical SMILES for 2-(3-cyanopiperidin-1-yl)but-3-enoic acid is C=CC(C(=O)O)N1CCCC(C#N)C1.
What is the InChIKey of 2-(3-cyanopiperidin-1-yl)but-3-enoic acid?
The InChIKey is XOEPNOWFBMHZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-9(10(13)14)12-5-3-4-8(6-11)7-12/h2,8-9H,1,3-5,7H2,(H,13,14).
What are the key properties of 2-(3-cyanopiperidin-1-yl)but-3-enoic acid?
2-(3-cyanopiperidin-1-yl)but-3-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopiperidin-1-yl)but-3-enoic acid is sourced from PubChem (CID 164650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).