8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C15H23NO5 — CID 155921106

IUPAC8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-5-20-13(18)12-10-7-6-9(8-11(12)17)16(10)14(19)21-15(2,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyQDRCEIFSUYFTIV-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.91
Rot. Bonds2

About 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 155921106) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID155921106
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-5-20-13(18)12-10-7-6-9(8-11(12)17)16(10)14(19)21-15(2,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyQDRCEIFSUYFTIV-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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Related Compounds

8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
CID 102174312
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 169315198
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 154627565
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 155921106) is 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCOC(=O)C1C(=O)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is QDRCEIFSUYFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-20-13(18)12-10-7-6-9(8-11(12)17)16(10)14(19)21-15(2,3)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 155921106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).