tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate

C13H18N4O2 — CID 169326167

IUPACtert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C13H18N4O2/c1-9(15-12(18)19-13(2,3)4)10-6-5-7-11(8-10)16-17-14/h5-9H,1-4H3,(H,15,18)
InChIKeyDMWFPRJHSJJTOZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate

tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate (PubChem CID 169326167) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
PubChem CID169326167
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C13H18N4O2/c1-9(15-12(18)19-13(2,3)4)10-6-5-7-11(8-10)16-17-14/h5-9H,1-4H3,(H,15,18)
InChIKeyDMWFPRJHSJJTOZ-UHFFFAOYSA-N
XLogP4.21
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

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tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate
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tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate (CID 169326167) is tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(N=[N+]=[N-])c1.
What is the InChIKey of tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate?
The InChIKey is DMWFPRJHSJJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(15-12(18)19-13(2,3)4)10-6-5-7-11(8-10)16-17-14/h5-9H,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate?
tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate is sourced from PubChem (CID 169326167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).