2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C15H22F3NO4 — CID 169198789

IUPAC2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)C1C[C@]2(CC(F)(F)F)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-5-22-11(20)9-6-14(8-15(16,17)18)7-10(14)19(9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3/t9?,10-,14+/m0/s1
InChIKeyMUPIULYOOYCQJZ-RTKOKRJTSA-N
MW337.34 g/mol
LogP3.27
Rot. Bonds3

About 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 169198789) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID169198789
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)C1C[C@]2(CC(F)(F)F)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-5-22-11(20)9-6-14(8-15(16,17)18)7-10(14)19(9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3/t9?,10-,14+/m0/s1
InChIKeyMUPIULYOOYCQJZ-RTKOKRJTSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 142420415
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
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CID 170299701
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
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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 (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
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3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 153456739
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 166696999
3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 142420895

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 169198789) is 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CCOC(=O)C1C[C@]2(CC(F)(F)F)C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is MUPIULYOOYCQJZ-RTKOKRJTSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-5-22-11(20)9-6-14(8-15(16,17)18)7-10(14)19(9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3/t9?,10-,14+/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.27, 3 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 (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 169198789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).