tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate

C18H20FN5O3 — CID 169340194

IUPACtert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)C1
InChIInChI=1S/C18H20FN5O3/c1-18(2,3)27-17(25)24-7-6-14(11-24)26-16-5-4-12(19)8-15(16)23-22-13(9-20)10-21/h4-5,8,14,23H,6-7,11H2,1-3H3
InChIKeyKCWCDEZTGZNPTR-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate (PubChem CID 169340194) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
PubChem CID169340194
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)C1
InChIInChI=1S/C18H20FN5O3/c1-18(2,3)27-17(25)24-7-6-14(11-24)26-16-5-4-12(19)8-15(16)23-22-13(9-20)10-21/h4-5,8,14,23H,6-7,11H2,1-3H3
InChIKeyKCWCDEZTGZNPTR-UHFFFAOYSA-N
XLogP3.03
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.03
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 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenoxy]pyrrolidine-1-carboxylate
CID 168539085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate (CID 169340194) is tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NN=C(C#N)C#N)C1.
What is the InChIKey of tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The InChIKey is KCWCDEZTGZNPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-18(2,3)27-17(25)24-7-6-14(11-24)26-16-5-4-12(19)8-15(16)23-22-13(9-20)10-21/h4-5,8,14,23H,6-7,11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169340194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).