2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate

C15H23NO5 — CID 170903972

IUPAC2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)[C@@H]2C[C@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-5-20-13(18)11-9-6-7-16(10(8-9)12(11)17)14(19)21-15(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyCLJWEFNNEJTWCN-JKIOLJMWSA-N
MW297.35 g/mol
LogP1.76
Rot. Bonds2

About 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate

2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate (PubChem CID 170903972) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate
PubChem CID170903972
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)[C@@H]2C[C@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-5-20-13(18)11-9-6-7-16(10(8-9)12(11)17)14(19)21-15(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyCLJWEFNNEJTWCN-JKIOLJMWSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate with MolForge

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Related Compounds

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1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate (CID 170903972) is 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate is CCOC(=O)C1C(=O)[C@@H]2C[C@H]1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate?
The InChIKey is CLJWEFNNEJTWCN-JKIOLJMWSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-20-13(18)11-9-6-7-16(10(8-9)12(11)17)14(19)21-15(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?/m1/s1.
What are the key properties of 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate?
2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-ethyl (1S,5R)-7-oxo-2-azabicyclo[3.2.1]octane-2,6-dicarboxylate is sourced from PubChem (CID 170903972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).