benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate

C15H19N3O2 — CID 99820794

IUPACbenzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate
SMILESC[C@@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H19N3O2/c1-13(11-16)17-7-9-18(10-8-17)15(19)20-12-14-5-3-2-4-6-14/h2-6,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyXPOXAPYWYNKKEO-ZDUSSCGKSA-N
MW273.34 g/mol
LogP1.85
Rot. Bonds3

About benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate

benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate (PubChem CID 99820794) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate
PubChem CID99820794
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namebenzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate
SMILESC[C@@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H19N3O2/c1-13(11-16)17-7-9-18(10-8-17)15(19)20-12-14-5-3-2-4-6-14/h2-6,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyXPOXAPYWYNKKEO-ZDUSSCGKSA-N
XLogP1.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate (CID 99820794) is benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate is C[C@@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate?
The InChIKey is XPOXAPYWYNKKEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-13(11-16)17-7-9-18(10-8-17)15(19)20-12-14-5-3-2-4-6-14/h2-6,13H,7-10,12H2,1H3/t13-/m0/s1.
What are the key properties of benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate?
benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S)-1-cyanoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 99820794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).