ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate

C8H13NO3 — CID 10877578

IUPACethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)N1CCCC2OC21
InChIInChI=1S/C8H13NO3/c1-2-11-8(10)9-5-3-4-6-7(9)12-6/h6-7H,2-5H2,1H3
InChIKeyYLVMNNQUWKXAHL-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.96
Rot. Bonds1

About ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate

ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 10877578) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID10877578
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)N1CCCC2OC21
InChIInChI=1S/C8H13NO3/c1-2-11-8(10)9-5-3-4-6-7(9)12-6/h6-7H,2-5H2,1H3
InChIKeyYLVMNNQUWKXAHL-UHFFFAOYSA-N
XLogP0.96
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.96
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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Related Compounds

tert-Butyl 7-Oxa-3-azabicyclo(4.1.0)heptane-3-carboxylate
CID 21991116
Methyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 332198
Ethyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 12414163
methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 11446482
Butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 17917761
2-Methyl-7-oxa-2-azabicyclo[4.1.0]heptane
CID 19871997
tert-butyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 23583162
tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 55273474
methyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 60070780
Ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370918
Racemic trans-7-oxa-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester
CID 87361036
tert-butyl (1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87361037

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 10877578) is ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)N1CCCC2OC21.
What is the InChIKey of ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is YLVMNNQUWKXAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-11-8(10)9-5-3-4-6-7(9)12-6/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate?
ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 10877578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).