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

C18H21N5O3 — CID 169337834

IUPACtert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NN=C(C#N)C#N)cc2)C1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)26-17(24)23-9-8-16(12-23)25-15-6-4-13(5-7-15)21-22-14(10-19)11-20/h4-7,16,21H,8-9,12H2,1-3H3
InChIKeyWLIVMVYFNRJVHU-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.89
Rot. Bonds4

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

tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 169337834) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID169337834
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NN=C(C#N)C#N)cc2)C1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)26-17(24)23-9-8-16(12-23)25-15-6-4-13(5-7-15)21-22-14(10-19)11-20/h4-7,16,21H,8-9,12H2,1-3H3
InChIKeyWLIVMVYFNRJVHU-UHFFFAOYSA-N
XLogP2.89
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.89
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-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
CID 123239038
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate (CID 169337834) is tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NN=C(C#N)C#N)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is WLIVMVYFNRJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-18(2,3)26-17(24)23-9-8-16(12-23)25-15-6-4-13(5-7-15)21-22-14(10-19)11-20/h4-7,16,21H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169337834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).