tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate

C20H26FN3O2 — CID 167443573

IUPACtert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1F
InChIInChI=1S/C20H26FN3O2/c1-14(2)10-15-12-18(16(13-22)11-17(15)21)23-6-8-24(9-7-23)19(25)26-20(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyQRVJYOPIHLTIEW-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate (PubChem CID 167443573) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
PubChem CID167443573
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1F
InChIInChI=1S/C20H26FN3O2/c1-14(2)10-15-12-18(16(13-22)11-17(15)21)23-6-8-24(9-7-23)19(25)26-20(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyQRVJYOPIHLTIEW-UHFFFAOYSA-N
XLogP4.18
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate (CID 167443573) is tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate is CC(C)=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1F.
What is the InChIKey of tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate?
The InChIKey is QRVJYOPIHLTIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-14(2)10-15-12-18(16(13-22)11-17(15)21)23-6-8-24(9-7-23)19(25)26-20(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.18, 2 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-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167443573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).