benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C13H13NO3 — CID 15817097

IUPACbenzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESO=C(OCc1ccccc1)N1OC2C=CC1C2
InChIInChI=1S/C13H13NO3/c15-13(14-11-6-7-12(8-11)17-14)16-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2
InChIKeyMXHWWBNEOOVFRU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.27
Rot. Bonds2

About benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 15817097) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID15817097
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namebenzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESO=C(OCc1ccccc1)N1OC2C=CC1C2
InChIInChI=1S/C13H13NO3/c15-13(14-11-6-7-12(8-11)17-14)16-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2
InChIKeyMXHWWBNEOOVFRU-UHFFFAOYSA-N
XLogP2.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 15817097) is benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is O=C(OCc1ccccc1)N1OC2C=CC1C2.
What is the InChIKey of benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is MXHWWBNEOOVFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(14-11-6-7-12(8-11)17-14)16-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2.
What are the key properties of benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 15817097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).