5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate

C12H22N4O3 — CID 174926977

IUPAC5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate
SMILESCC(C)(C)OC=O.[N-]=[N+]=NCCCC12CN1CCO2
InChIInChI=1S/C7H12N4O.C5H10O2/c8-10-9-3-1-2-7-6-11(7)4-5-12-7;1-5(2,3)7-4-6/h1-6H2;4H,1-3H3
InChIKeyVZTLYKWNDYLFNC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.08
Rot. Bonds5

About 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate

5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate (PubChem CID 174926977) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate.

Molecular Properties

Compound Name5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate
PubChem CID174926977
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate
SMILESCC(C)(C)OC=O.[N-]=[N+]=NCCCC12CN1CCO2
InChIInChI=1S/C7H12N4O.C5H10O2/c8-10-9-3-1-2-7-6-11(7)4-5-12-7;1-5(2,3)7-4-6/h1-6H2;4H,1-3H3
InChIKeyVZTLYKWNDYLFNC-UHFFFAOYSA-N
XLogP2.08
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate?
The IUPAC name of 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate (CID 174926977) is 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate.
What is the SMILES notation for 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate?
The canonical SMILES for 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate is CC(C)(C)OC=O.[N-]=[N+]=NCCCC12CN1CCO2.
What is the InChIKey of 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate?
The InChIKey is VZTLYKWNDYLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.C5H10O2/c8-10-9-3-1-2-7-6-11(7)4-5-12-7;1-5(2,3)7-4-6/h1-6H2;4H,1-3H3.
What are the key properties of 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate?
5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate has a molecular weight of 270.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate is sourced from PubChem (CID 174926977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).