tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate

C11H15N5O2 — CID 86074006

IUPACtert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN=[N+]=[N-])nc1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)15-9-5-4-8(13-6-9)7-14-16-12/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyZHPSBBFKZKYLCR-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate (PubChem CID 86074006) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate
PubChem CID86074006
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Nametert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN=[N+]=[N-])nc1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)15-9-5-4-8(13-6-9)7-14-16-12/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyZHPSBBFKZKYLCR-UHFFFAOYSA-N
XLogP3.24
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate (CID 86074006) is tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN=[N+]=[N-])nc1.
What is the InChIKey of tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate?
The InChIKey is ZHPSBBFKZKYLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)15-9-5-4-8(13-6-9)7-14-16-12/h4-6H,7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate has a molecular weight of 249.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(azidomethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 86074006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).