benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate

C15H19N3O3 — CID 118047052

IUPACbenzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(C(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C15H19N3O3/c1-20-11-14-9-17(7-8-18(14)12-16)15(19)21-10-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3
InChIKeyHXYIPKILXWHMAN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.44
Rot. Bonds4

About benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate

benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 118047052) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
PubChem CID118047052
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namebenzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(C(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C15H19N3O3/c1-20-11-14-9-17(7-8-18(14)12-16)15(19)21-10-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3
InChIKeyHXYIPKILXWHMAN-UHFFFAOYSA-N
XLogP1.44
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate (CID 118047052) is benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate is COCC1CN(C(=O)OCc2ccccc2)CCN1C#N.
What is the InChIKey of benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is HXYIPKILXWHMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-20-11-14-9-17(7-8-18(14)12-16)15(19)21-10-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3.
What are the key properties of benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate?
benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118047052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).