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

C16H20FN3O2 — CID 54552536

IUPACtert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-18)14(17)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyZKXIAIUAVZFTFX-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.75
Rot. Bonds1

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

tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate (PubChem CID 54552536) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate
PubChem CID54552536
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-18)14(17)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyZKXIAIUAVZFTFX-UHFFFAOYSA-N
XLogP2.75
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate (CID 54552536) is tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is ZKXIAIUAVZFTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-18)14(17)10-13/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 54552536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).