tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate

C15H19N3O2 — CID 178068854

IUPACtert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-8-12(9-18)10-4-5-13(17)11(6-10)7-16/h4-6,12H,8-9,17H2,1-3H3
InChIKeyUXYRXSFCFJMLOT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate

tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate (PubChem CID 178068854) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
PubChem CID178068854
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-8-12(9-18)10-4-5-13(17)11(6-10)7-16/h4-6,12H,8-9,17H2,1-3H3
InChIKeyUXYRXSFCFJMLOT-UHFFFAOYSA-N
XLogP2.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
CID 157300525
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate (CID 178068854) is tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(N)c(C#N)c2)C1.
What is the InChIKey of tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate?
The InChIKey is UXYRXSFCFJMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-8-12(9-18)10-4-5-13(17)11(6-10)7-16/h4-6,12H,8-9,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate?
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 178068854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).