ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H27BrFNO2 — CID 141499828

IUPACethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)N1C[C@@H]2[C@](C(C)(C)C)(C1)[C@]2(CC)c1cc(Br)ccc1F
InChIInChI=1S/C20H27BrFNO2/c1-6-19(14-10-13(21)8-9-15(14)22)16-11-23(17(24)25-7-2)12-20(16,19)18(3,4)5/h8-10,16H,6-7,11-12H2,1-5H3/t16-,19+,20-/m0/s1
InChIKeyPTNNXLGQIAFIPK-DBVUQKKJSA-N
MW412.34 g/mol
LogP5.37
Rot. Bonds3

About ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 141499828) has the molecular formula C20H27BrFNO2 and a molecular weight of 412.34 g/mol. Its IUPAC name is ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID141499828
Molecular FormulaC20H27BrFNO2
Molecular Weight412.34 g/mol
Exact Mass411.12
IUPAC Nameethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)N1C[C@@H]2[C@](C(C)(C)C)(C1)[C@]2(CC)c1cc(Br)ccc1F
InChIInChI=1S/C20H27BrFNO2/c1-6-19(14-10-13(21)8-9-15(14)22)16-11-23(17(24)25-7-2)12-20(16,19)18(3,4)5/h8-10,16H,6-7,11-12H2,1-5H3/t16-,19+,20-/m0/s1
InChIKeyPTNNXLGQIAFIPK-DBVUQKKJSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 141499828) is ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)N1C[C@@H]2[C@](C(C)(C)C)(C1)[C@]2(CC)c1cc(Br)ccc1F.
What is the InChIKey of ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PTNNXLGQIAFIPK-DBVUQKKJSA-N. The full InChI is InChI=1S/C20H27BrFNO2/c1-6-19(14-10-13(21)8-9-15(14)22)16-11-23(17(24)25-7-2)12-20(16,19)18(3,4)5/h8-10,16H,6-7,11-12H2,1-5H3/t16-,19+,20-/m0/s1.
What are the key properties of ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 412.34 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 141499828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).