ethyl 2-(1-butylpiperidin-4-ylidene)acetate

C13H23NO2 — CID 18695618

IUPACethyl 2-(1-butylpiperidin-4-ylidene)acetate
SMILESCCCCN1CCC(=CC(=O)OCC)CC1
InChIInChI=1S/C13H23NO2/c1-3-5-8-14-9-6-12(7-10-14)11-13(15)16-4-2/h11H,3-10H2,1-2H3
InChIKeyNWBCMWPCUGNWMO-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-(1-butylpiperidin-4-ylidene)acetate

ethyl 2-(1-butylpiperidin-4-ylidene)acetate (PubChem CID 18695618) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-(1-butylpiperidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1-butylpiperidin-4-ylidene)acetate
PubChem CID18695618
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-(1-butylpiperidin-4-ylidene)acetate
SMILESCCCCN1CCC(=CC(=O)OCC)CC1
InChIInChI=1S/C13H23NO2/c1-3-5-8-14-9-6-12(7-10-14)11-13(15)16-4-2/h11H,3-10H2,1-2H3
InChIKeyNWBCMWPCUGNWMO-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butylpiperidin-4-ylidene)acetate?
The IUPAC name of ethyl 2-(1-butylpiperidin-4-ylidene)acetate (CID 18695618) is ethyl 2-(1-butylpiperidin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1-butylpiperidin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(1-butylpiperidin-4-ylidene)acetate is CCCCN1CCC(=CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-(1-butylpiperidin-4-ylidene)acetate?
The InChIKey is NWBCMWPCUGNWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-8-14-9-6-12(7-10-14)11-13(15)16-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(1-butylpiperidin-4-ylidene)acetate?
ethyl 2-(1-butylpiperidin-4-ylidene)acetate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butylpiperidin-4-ylidene)acetate is sourced from PubChem (CID 18695618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).