tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate

C16H20FN3O2 — CID 51111672

IUPACtert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-10H2,1-3H3
InChIKeyUWNRCHCIYJMJGY-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate (PubChem CID 51111672) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
PubChem CID51111672
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-10H2,1-3H3
InChIKeyUWNRCHCIYJMJGY-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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Related Compounds

tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 169340190
tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
CID 69114874
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
CID 169325790
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
CID 160863838
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate (CID 51111672) is tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is UWNRCHCIYJMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-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-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 51111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).