2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid

C17H30N2O2 — CID 69072642

IUPAC2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1CC=CCN1CCCCC1
InChIInChI=1S/C17H30N2O2/c1-2-16-15(17(20)21)9-8-14-19(16)13-7-6-12-18-10-4-3-5-11-18/h6-7,15-16H,2-5,8-14H2,1H3,(H,20,21)
InChIKeyIKTGBEJATNRMFV-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.60
Rot. Bonds6

About 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid

2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 69072642) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID69072642
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1CC=CCN1CCCCC1
InChIInChI=1S/C17H30N2O2/c1-2-16-15(17(20)21)9-8-14-19(16)13-7-6-12-18-10-4-3-5-11-18/h6-7,15-16H,2-5,8-14H2,1H3,(H,20,21)
InChIKeyIKTGBEJATNRMFV-UHFFFAOYSA-N
XLogP2.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.60
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-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid (CID 69072642) is 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid is CCC1C(C(=O)O)CCCN1CC=CCN1CCCCC1.
What is the InChIKey of 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is IKTGBEJATNRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-16-15(17(20)21)9-8-14-19(16)13-7-6-12-18-10-4-3-5-11-18/h6-7,15-16H,2-5,8-14H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid?
2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 294.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-piperidin-1-ylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 69072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).