benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate

C20H18N2O3 — CID 121367284

IUPACbenzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate
SMILESN#Cc1ccc(C2CC(=O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c21-13-15-6-8-17(9-7-15)19-12-18(23)10-11-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-12,14H2
InChIKeyYBLNJJJVTXGOEW-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.60
Rot. Bonds3

About benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate

benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 121367284) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate
PubChem CID121367284
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namebenzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate
SMILESN#Cc1ccc(C2CC(=O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c21-13-15-6-8-17(9-7-15)19-12-18(23)10-11-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-12,14H2
InChIKeyYBLNJJJVTXGOEW-UHFFFAOYSA-N
XLogP3.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate (CID 121367284) is benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate is N#Cc1ccc(C2CC(=O)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is YBLNJJJVTXGOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-13-15-6-8-17(9-7-15)19-12-18(23)10-11-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,19H,10-12,14H2.
What are the key properties of benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate?
benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyanophenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 121367284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).