tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H18N4O3 — CID 91429754

IUPACtert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC2C1CCN=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(16)15-6-8-9(17-8)7(15)4-5-13-14-12/h7-9H,4-6H2,1-3H3
InChIKeyBRLZGRHXZSVLJE-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 91429754) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID91429754
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC2C1CCN=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(16)15-6-8-9(17-8)7(15)4-5-13-14-12/h7-9H,4-6H2,1-3H3
InChIKeyBRLZGRHXZSVLJE-UHFFFAOYSA-N
XLogP2.07
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 155797753
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CID 86604954
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CID 168819895
tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
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CID 129011342
(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 86677501
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 91429754) is tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2OC2C1CCN=[N+]=[N-].
What is the InChIKey of tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BRLZGRHXZSVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)18-10(16)15-6-8-9(17-8)7(15)4-5-13-14-12/h7-9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 91429754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).