tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate

C14H21N5O3 — CID 131745113

IUPACtert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCCCN=[N+]=[N-])c(=O)c1
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)17-11-6-9-19(12(20)10-11)8-5-4-7-16-18-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21)
InChIKeyWOCKQMDWUVGEME-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate

tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate (PubChem CID 131745113) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate
PubChem CID131745113
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCCCN=[N+]=[N-])c(=O)c1
InChIInChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)17-11-6-9-19(12(20)10-11)8-5-4-7-16-18-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21)
InChIKeyWOCKQMDWUVGEME-UHFFFAOYSA-N
XLogP3.29
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate (CID 131745113) is tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccn(CCCCN=[N+]=[N-])c(=O)c1.
What is the InChIKey of tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate?
The InChIKey is WOCKQMDWUVGEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-14(2,3)22-13(21)17-11-6-9-19(12(20)10-11)8-5-4-7-16-18-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate?
tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 131745113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).