2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C16H24F3NO5 — CID 170991610

IUPAC2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2(O)C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO5/c1-5-24-12(21)11-10-7-6-9(8-15(10,23)16(17,18)19)20(11)13(22)25-14(2,3)4/h9-11,23H,5-8H2,1-4H3/t9?,10?,11-,15?/m0/s1
InChIKeyXSBNKSCUBIAZPR-RUIJOYPPSA-N
MW367.36 g/mol
LogP2.63
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 170991610) has the molecular formula C16H24F3NO5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID170991610
Molecular FormulaC16H24F3NO5
Molecular Weight367.36 g/mol
Exact Mass367.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2(O)C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO5/c1-5-24-12(21)11-10-7-6-9(8-15(10,23)16(17,18)19)20(11)13(22)25-14(2,3)4/h9-11,23H,5-8H2,1-4H3/t9?,10?,11-,15?/m0/s1
InChIKeyXSBNKSCUBIAZPR-RUIJOYPPSA-N
XLogP2.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 124662559
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 168976164
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 170991610) is 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CCOC(=O)[C@@H]1C2CCC(CC2(O)C(F)(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is XSBNKSCUBIAZPR-RUIJOYPPSA-N. The full InChI is InChI=1S/C16H24F3NO5/c1-5-24-12(21)11-10-7-6-9(8-15(10,23)16(17,18)19)20(11)13(22)25-14(2,3)4/h9-11,23H,5-8H2,1-4H3/t9?,10?,11-,15?/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 170991610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).