benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate

C21H19N3O4 — CID 53383791

IUPACbenzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESN#Cc1cccc(C(=O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H19N3O4/c22-14-17-7-4-8-18(13-17)19(25)20(26)23-9-11-24(12-10-23)21(27)28-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2
InChIKeyYMZFDCGDDTZPBK-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.22
Rot. Bonds4

About benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate

benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 53383791) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID53383791
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESN#Cc1cccc(C(=O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H19N3O4/c22-14-17-7-4-8-18(13-17)19(25)20(26)23-9-11-24(12-10-23)21(27)28-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2
InChIKeyYMZFDCGDDTZPBK-UHFFFAOYSA-N
XLogP2.22
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate (CID 53383791) is benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate is N#Cc1cccc(C(=O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is YMZFDCGDDTZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c22-14-17-7-4-8-18(13-17)19(25)20(26)23-9-11-24(12-10-23)21(27)28-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2.
What are the key properties of benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate?
benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(3-cyanophenyl)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 53383791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).