tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate

C19H22FN5O3 — CID 169339798

IUPACtert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C19H22FN5O3/c1-19(2,3)28-18(26)25-8-6-15(7-9-25)27-17-5-4-13(20)10-16(17)24-23-14(11-21)12-22/h4-5,10,15,24H,6-9H2,1-3H3
InChIKeySRKXGCUUOWLTEO-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 169339798) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
PubChem CID169339798
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C19H22FN5O3/c1-19(2,3)28-18(26)25-8-6-15(7-9-25)27-17-5-4-13(20)10-16(17)24-23-14(11-21)12-22/h4-5,10,15,24H,6-9H2,1-3H3
InChIKeySRKXGCUUOWLTEO-UHFFFAOYSA-N
XLogP3.42
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
tert-butyl 4-[[2-(2,2-dicyanoethenylamino)-4-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 168544359
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168564171
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate (CID 169339798) is tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is SRKXGCUUOWLTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-19(2,3)28-18(26)25-8-6-15(7-9-25)27-17-5-4-13(20)10-16(17)24-23-14(11-21)12-22/h4-5,10,15,24H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).