ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C16H18F3NO4S — CID 171633674

IUPACethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(C(F)(F)F)C2
InChIInChI=1S/C16H18F3NO4S/c1-3-24-13(21)14-8-15(14,16(17,18)19)10-20(9-14)25(22,23)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXYXNOIBJVXEJEE-GJZGRUSLSA-N
MW377.38 g/mol
LogP2.50
Rot. Bonds4

About ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 171633674) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID171633674
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Nameethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(C(F)(F)F)C2
InChIInChI=1S/C16H18F3NO4S/c1-3-24-13(21)14-8-15(14,16(17,18)19)10-20(9-14)25(22,23)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXYXNOIBJVXEJEE-GJZGRUSLSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 171633674) is ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(C(F)(F)F)C2.
What is the InChIKey of ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XYXNOIBJVXEJEE-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-3-24-13(21)14-8-15(14,16(17,18)19)10-20(9-14)25(22,23)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 171633674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).