(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C21H19ClN2O3 — CID 8635144

IUPAC(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c22-19-7-5-17(6-8-19)20(25)24-11-9-18(10-12-24)21(26)27-14-16-3-1-15(13-23)2-4-16/h1-8,18H,9-12,14H2
InChIKeyZVNIMAFWHCSKDJ-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.81
Rot. Bonds4

About (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 8635144) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID8635144
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c22-19-7-5-17(6-8-19)20(25)24-11-9-18(10-12-24)21(26)27-14-16-3-1-15(13-23)2-4-16/h1-8,18H,9-12,14H2
InChIKeyZVNIMAFWHCSKDJ-UHFFFAOYSA-N
XLogP3.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 30685689
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635167
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635159
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635091
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
4-(azepane-1-carbonyl)benzonitrile
CID 7964092

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 8635144) is (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is N#Cc1ccc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is ZVNIMAFWHCSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-19-7-5-17(6-8-19)20(25)24-11-9-18(10-12-24)21(26)27-14-16-3-1-15(13-23)2-4-16/h1-8,18H,9-12,14H2.
What are the key properties of (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8635144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).