benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C12H13NO3 — CID 22147363

IUPACbenzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2OC2C1
InChIInChI=1S/C12H13NO3/c14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyFZDACFZWWMAUBO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.41
Rot. Bonds2

About benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 22147363) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID22147363
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namebenzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2OC2C1
InChIInChI=1S/C12H13NO3/c14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyFZDACFZWWMAUBO-UHFFFAOYSA-N
XLogP1.41
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 22147363) is benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OCc1ccccc1)N1CC2OC2C1.
What is the InChIKey of benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FZDACFZWWMAUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 22147363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).