ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate

C21H26N2O5 — CID 57277206

IUPACethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)CC(C)C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H26N2O5/c1-3-27-20(25)14-28-18-8-10-23(11-9-18)19(24)12-15(2)21(26)17-6-4-16(13-22)5-7-17/h4-7,15,18H,3,8-12,14H2,1-2H3
InChIKeyYUJQIPFRVJVSQU-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.34
Rot. Bonds8

About ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate (PubChem CID 57277206) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
PubChem CID57277206
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)CC(C)C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H26N2O5/c1-3-27-20(25)14-28-18-8-10-23(11-9-18)19(24)12-15(2)21(26)17-6-4-16(13-22)5-7-17/h4-7,15,18H,3,8-12,14H2,1-2H3
InChIKeyYUJQIPFRVJVSQU-UHFFFAOYSA-N
XLogP2.34
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate with MolForge

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Related Compounds

ethyl 2-[1-[4-(4-carbamimidoylphenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754709
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
CID 57097460
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid
CID 18393880
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate (CID 57277206) is ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(C(=O)CC(C)C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is YUJQIPFRVJVSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-3-27-20(25)14-28-18-8-10-23(11-9-18)19(24)12-15(2)21(26)17-6-4-16(13-22)5-7-17/h4-7,15,18H,3,8-12,14H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 386.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 57277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).