ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C9H15NO3 — CID 123596789

IUPACethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1CC2COC(C2)C1
InChIInChI=1S/C9H15NO3/c1-2-12-9(11)10-4-7-3-8(5-10)13-6-7/h7-8H,2-6H2,1H3
InChIKeyVXGMKRHIHBNVCG-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.86
Rot. Bonds1

About ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 123596789) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID123596789
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1CC2COC(C2)C1
InChIInChI=1S/C9H15NO3/c1-2-12-9(11)10-4-7-3-8(5-10)13-6-7/h7-8H,2-6H2,1H3
InChIKeyVXGMKRHIHBNVCG-UHFFFAOYSA-N
XLogP0.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 123596789) is ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)N1CC2COC(C2)C1.
What is the InChIKey of ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VXGMKRHIHBNVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-12-9(11)10-4-7-3-8(5-10)13-6-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 123596789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).