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

C16H19BrFNO2 — CID 142310458

IUPACtert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C16H19BrFNO2/c1-15(2,3)21-14(20)19-8-10-7-16(10,9-19)12-6-11(17)4-5-13(12)18/h4-6,10H,7-9H2,1-3H3/t10-,16-/m0/s1
InChIKeyCDNZXYAJEUYBOG-QFYYESIMSA-N
MW356.24 g/mol
LogP4.10
Rot. Bonds1

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

tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 142310458) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID142310458
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C16H19BrFNO2/c1-15(2,3)21-14(20)19-8-10-7-16(10,9-19)12-6-11(17)4-5-13(12)18/h4-6,10H,7-9H2,1-3H3/t10-,16-/m0/s1
InChIKeyCDNZXYAJEUYBOG-QFYYESIMSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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US11078186, Example 4
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US11078186, Example 1
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 142310458) is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(c2cc(Br)ccc2F)C1.
What is the InChIKey of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CDNZXYAJEUYBOG-QFYYESIMSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c1-15(2,3)21-14(20)19-8-10-7-16(10,9-19)12-6-11(17)4-5-13(12)18/h4-6,10H,7-9H2,1-3H3/t10-,16-/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 142310458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).