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

C18H23BrFNO2 — CID 122554436

IUPACtert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1(c2cc(Br)ccc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C18H23BrFNO2/c1-5-18(12-8-11(19)6-7-15(12)20)13-9-21(10-14(13)18)16(22)23-17(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3/t13-,14+,18?
InChIKeyYBLCRWLRUMOYPA-UUVAVEHKSA-N
MW384.29 g/mol
LogP4.73
Rot. Bonds2

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

tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 122554436) has the molecular formula C18H23BrFNO2 and a molecular weight of 384.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID122554436
Molecular FormulaC18H23BrFNO2
Molecular Weight384.29 g/mol
Exact Mass383.09
IUPAC Nametert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1(c2cc(Br)ccc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C18H23BrFNO2/c1-5-18(12-8-11(19)6-7-15(12)20)13-9-21(10-14(13)18)16(22)23-17(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3/t13-,14+,18?
InChIKeyYBLCRWLRUMOYPA-UUVAVEHKSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 122554436) is tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCC1(c2cc(Br)ccc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YBLCRWLRUMOYPA-UUVAVEHKSA-N. The full InChI is InChI=1S/C18H23BrFNO2/c1-5-18(12-8-11(19)6-7-15(12)20)13-9-21(10-14(13)18)16(22)23-17(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3/t13-,14+,18?.
What are the key properties of tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 384.29 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(5-bromo-2-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 122554436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).