phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate

C14H15N3O3 — CID 108567480

IUPACphenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H15N3O3/c15-7-6-13(18)16-8-10-17(11-9-16)14(19)20-12-4-2-1-3-5-12/h1-5H,6,8-11H2
InChIKeyOYICFQKKHMQAMJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.24
Rot. Bonds2

About phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate

phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate (PubChem CID 108567480) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
PubChem CID108567480
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namephenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H15N3O3/c15-7-6-13(18)16-8-10-17(11-9-16)14(19)20-12-4-2-1-3-5-12/h1-5H,6,8-11H2
InChIKeyOYICFQKKHMQAMJ-UHFFFAOYSA-N
XLogP1.24
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
phenyl 4-(2-benzamidoacetyl)piperazine-1-carboxylate
CID 110803551
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
phenyl 4-cyanopiperidine-1-carboxylate
CID 62077915
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
phenyl 4-[3-(diethylamino)propanoyl]piperazine-1-carboxylate
CID 110603452
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate (CID 108567480) is phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate is N#CCC(=O)N1CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The InChIKey is OYICFQKKHMQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-7-6-13(18)16-8-10-17(11-9-16)14(19)20-12-4-2-1-3-5-12/h1-5H,6,8-11H2.
What are the key properties of phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).