tert-butyl 4-(4-azidobut-1-enyl)benzoate

C15H19N3O2 — CID 170486181

IUPACtert-butyl 4-(4-azidobut-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)13-9-7-12(8-10-13)6-4-5-11-17-18-16/h4,6-10H,5,11H2,1-3H3
InChIKeyQAZBTJMARJPGAU-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 4-(4-azidobut-1-enyl)benzoate

tert-butyl 4-(4-azidobut-1-enyl)benzoate (PubChem CID 170486181) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl 4-(4-azidobut-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-azidobut-1-enyl)benzoate
PubChem CID170486181
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl 4-(4-azidobut-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)13-9-7-12(8-10-13)6-4-5-11-17-18-16/h4,6-10H,5,11H2,1-3H3
InChIKeyQAZBTJMARJPGAU-UHFFFAOYSA-N
XLogP4.36
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-azidobut-1-enyl)benzoate?
The IUPAC name of tert-butyl 4-(4-azidobut-1-enyl)benzoate (CID 170486181) is tert-butyl 4-(4-azidobut-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-azidobut-1-enyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-azidobut-1-enyl)benzoate is CC(C)(C)OC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl 4-(4-azidobut-1-enyl)benzoate?
The InChIKey is QAZBTJMARJPGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)13-9-7-12(8-10-13)6-4-5-11-17-18-16/h4,6-10H,5,11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-azidobut-1-enyl)benzoate?
tert-butyl 4-(4-azidobut-1-enyl)benzoate has a molecular weight of 273.34 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-azidobut-1-enyl)benzoate is sourced from PubChem (CID 170486181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).