ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate

C20H27NO2 — CID 71270984

IUPACethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)=C2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-3-23-20(22)18-9-7-16(8-10-18)15(2)17-11-13-21(14-12-17)19-5-4-6-19/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeyWIKSSSLZKQNYOS-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.29
Rot. Bonds4

About ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate

ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate (PubChem CID 71270984) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
PubChem CID71270984
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)=C2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-3-23-20(22)18-9-7-16(8-10-18)15(2)17-11-13-21(14-12-17)19-5-4-6-19/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeyWIKSSSLZKQNYOS-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate?
The IUPAC name of ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate (CID 71270984) is ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate?
The canonical SMILES for ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate is CCOC(=O)c1ccc(C(C)=C2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate?
The InChIKey is WIKSSSLZKQNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-23-20(22)18-9-7-16(8-10-18)15(2)17-11-13-21(14-12-17)19-5-4-6-19/h7-10,19H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate?
ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate has a molecular weight of 313.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate is sourced from PubChem (CID 71270984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).