benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate

C15H17N3O3 — CID 71304134

IUPACbenzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
SMILESN#CCCN1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C15H17N3O3/c16-7-4-8-17-9-10-18(11-14(17)19)15(20)21-12-13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2
InChIKeyRKTMIBIBGAKWNZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.38
Rot. Bonds4

About benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate

benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 71304134) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
PubChem CID71304134
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namebenzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
SMILESN#CCCN1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C15H17N3O3/c16-7-4-8-17-9-10-18(11-14(17)19)15(20)21-12-13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2
InChIKeyRKTMIBIBGAKWNZ-UHFFFAOYSA-N
XLogP1.38
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 177125116
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
CID 134211472
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate (CID 71304134) is benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate is N#CCCN1CCN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is RKTMIBIBGAKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-7-4-8-17-9-10-18(11-14(17)19)15(20)21-12-13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2.
What are the key properties of benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate?
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 71304134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).