2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C15H25NO4 — CID 69014564

IUPAC2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyZSEKKRWPJDDWIL-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.73
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 69014564) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID69014564
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyZSEKKRWPJDDWIL-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 163335435
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284
2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 170991610
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 69014564) is 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CCOC(=O)C1C2CCC(CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is ZSEKKRWPJDDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 69014564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).