3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C20H25NO5 — CID 146617308

IUPAC3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H](C(=O)C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-19(24)21-14-9-10-15(16(22)11-14)17(21)18(23)25-12-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyWSJMIBOANYTSCS-UXLLHSPISA-N
MW359.42 g/mol
LogP3.09
Rot. Bonds3

About 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 146617308) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID146617308
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H](C(=O)C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-19(24)21-14-9-10-15(16(22)11-14)17(21)18(23)25-12-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyWSJMIBOANYTSCS-UXLLHSPISA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 146617308) is 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C(=O)C2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is WSJMIBOANYTSCS-UXLLHSPISA-N. The full InChI is InChI=1S/C20H25NO5/c1-20(2,3)26-19(24)21-14-9-10-15(16(22)11-14)17(21)18(23)25-12-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,17-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 146617308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).