tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C10H16N4O3 — CID 155797753

IUPACtert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2C1
InChIInChI=1S/C10H16N4O3/c1-10(2,3)17-9(15)14-4-6(12-13-11)8-7(5-14)16-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyKFUFFCCLJUVWSK-BIIVOSGPSA-N
MW240.26 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 155797753) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID155797753
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Nametert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2C1
InChIInChI=1S/C10H16N4O3/c1-10(2,3)17-9(15)14-4-6(12-13-11)8-7(5-14)16-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyKFUFFCCLJUVWSK-BIIVOSGPSA-N
XLogP1.68
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.68
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 126703589
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
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tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
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CID 134386921
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 91429754
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 155797753) is tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2C1.
What is the InChIKey of tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KFUFFCCLJUVWSK-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,3)17-9(15)14-4-6(12-13-11)8-7(5-14)16-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 155797753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).