tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate

C17H22FN3O2 — CID 68767674

IUPACtert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-15(18)14(10-13)11-19/h4-5,10H,6-9,12H2,1-3H3
InChIKeyZDSSZNYRFLCYMK-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 68767674) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID68767674
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nametert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-15(18)14(10-13)11-19/h4-5,10H,6-9,12H2,1-3H3
InChIKeyZDSSZNYRFLCYMK-UHFFFAOYSA-N
XLogP2.75
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 68767674) is tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZDSSZNYRFLCYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-15(18)14(10-13)11-19/h4-5,10H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68767674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).