8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

C17H23NO6 — CID 11759512

IUPAC8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCCOC(=O)COC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-5-22-14(19)10-23-15(20)12-8-6-11-7-9-13(12)18(11)16(21)24-17(2,3)4/h7-9,11,13H,5-6,10H2,1-4H3/t11-,13-/m1/s1
InChIKeyOXYLCCMKETUSDO-DGCLKSJQSA-N
MW337.37 g/mol
LogP1.97
Rot. Bonds4

About 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (PubChem CID 11759512) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
PubChem CID11759512
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCCOC(=O)COC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-5-22-14(19)10-23-15(20)12-8-6-11-7-9-13(12)18(11)16(21)24-17(2,3)4/h7-9,11,13H,5-6,10H2,1-4H3/t11-,13-/m1/s1
InChIKeyOXYLCCMKETUSDO-DGCLKSJQSA-N
XLogP1.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
CID 102123665
CID 102123665
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310617
3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 154124981
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102157453
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
tert-butyl 3-(2-ethoxy-1-fluoro-2-oxoethyl)-4-iodopyrrolidine-1-carboxylate
CID 175435538
tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate
CID 71658663

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (CID 11759512) is 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is CCOC(=O)COC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The InChIKey is OXYLCCMKETUSDO-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-22-14(19)10-23-15(20)12-8-6-11-7-9-13(12)18(11)16(21)24-17(2,3)4/h7-9,11,13H,5-6,10H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is sourced from PubChem (CID 11759512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).