ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C8H13NO3 — CID 122271198

IUPACethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCCOC(=O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-2-11-8(10)9-4-7-3-6(9)5-12-7/h6-7H,2-5H2,1H3
InChIKeyYKTIWDHFMXVZSJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.62
Rot. Bonds1

About ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 122271198) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID122271198
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCCOC(=O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-2-11-8(10)9-4-7-3-6(9)5-12-7/h6-7H,2-5H2,1H3
InChIKeyYKTIWDHFMXVZSJ-UHFFFAOYSA-N
XLogP0.62
TPSA38.77 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 ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 122271198) is ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CCOC(=O)N1CC2CC1CO2.
What is the InChIKey of ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is YKTIWDHFMXVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-11-8(10)9-4-7-3-6(9)5-12-7/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 122271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).