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

C15H17N3O3 — CID 108567498

IUPACbenzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H17N3O3/c16-7-6-14(19)17-8-10-18(11-9-17)15(20)21-12-13-4-2-1-3-5-13/h1-5H,6,8-12H2
InChIKeyHGZDINTZVVRKCP-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.38
Rot. Bonds3

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

benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate (PubChem CID 108567498) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
PubChem CID108567498
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namebenzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H17N3O3/c16-7-6-14(19)17-8-10-18(11-9-17)15(20)21-12-13-4-2-1-3-5-13/h1-5H,6,8-12H2
InChIKeyHGZDINTZVVRKCP-UHFFFAOYSA-N
XLogP1.38
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567480
benzyl piperidine-1-carboxylate
CID 158057698
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134
benzyl 2-cyanoacetate
CID 560818
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate (CID 108567498) is benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate is N#CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
The InChIKey is HGZDINTZVVRKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-7-6-14(19)17-8-10-18(11-9-17)15(20)21-12-13-4-2-1-3-5-13/h1-5H,6,8-12H2.
What are the key properties of benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate?
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).