ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate

C22H28N2O3 — CID 46086794

IUPACethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C22H28N2O3/c1-2-27-22(26)10-9-21(25)24-15-11-19(12-16-24)17-18-5-7-20(8-6-18)23-13-3-4-14-23/h3-8,13-14,19H,2,9-12,15-17H2,1H3
InChIKeyIYDRLHBYFIVVFJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.60
Rot. Bonds7

About ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate

ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate (PubChem CID 46086794) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate
PubChem CID46086794
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C22H28N2O3/c1-2-27-22(26)10-9-21(25)24-15-11-19(12-16-24)17-18-5-7-20(8-6-18)23-13-3-4-14-23/h3-8,13-14,19H,2,9-12,15-17H2,1H3
InChIKeyIYDRLHBYFIVVFJ-UHFFFAOYSA-N
XLogP3.60
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate (CID 46086794) is ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate?
The InChIKey is IYDRLHBYFIVVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-27-22(26)10-9-21(25)24-15-11-19(12-16-24)17-18-5-7-20(8-6-18)23-13-3-4-14-23/h3-8,13-14,19H,2,9-12,15-17H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate?
ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate has a molecular weight of 368.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 46086794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).