5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate

C17H21NO5 — CID 138109868

IUPAC5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C12COC2
InChIInChI=1S/C17H21NO5/c1-2-22-15(19)14-8-9-18(17(14)11-21-12-17)16(20)23-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyNHDOHLSXGFDYRL-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.98
Rot. Bonds4

About 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate

5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate (PubChem CID 138109868) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate
PubChem CID138109868
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C12COC2
InChIInChI=1S/C17H21NO5/c1-2-22-15(19)14-8-9-18(17(14)11-21-12-17)16(20)23-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyNHDOHLSXGFDYRL-UHFFFAOYSA-N
XLogP1.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59519886
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
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benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
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1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate?
The IUPAC name of 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate (CID 138109868) is 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate?
The canonical SMILES for 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate is CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C12COC2.
What is the InChIKey of 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate?
The InChIKey is NHDOHLSXGFDYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-22-15(19)14-8-9-18(17(14)11-21-12-17)16(20)23-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate?
5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate is sourced from PubChem (CID 138109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).