ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate

C15H15Cl2F2NO3 — CID 90805818

IUPACethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12CNC(O)C(F)(F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H15Cl2F2NO3/c1-2-23-12(22)13-6-14(13,15(18,19)11(21)20-7-13)8-3-4-9(16)10(17)5-8/h3-5,11,20-21H,2,6-7H2,1H3/t11?,13-,14+/m0/s1
InChIKeyYNRAUZNOHJYAFO-SBKAZOPESA-N
MW366.19 g/mol
LogP2.74
Rot. Bonds3

About ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate

ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 90805818) has the molecular formula C15H15Cl2F2NO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID90805818
Molecular FormulaC15H15Cl2F2NO3
Molecular Weight366.19 g/mol
Exact Mass365.04
IUPAC Nameethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12CNC(O)C(F)(F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H15Cl2F2NO3/c1-2-23-12(22)13-6-14(13,15(18,19)11(21)20-7-13)8-3-4-9(16)10(17)5-8/h3-5,11,20-21H,2,6-7H2,1H3/t11?,13-,14+/m0/s1
InChIKeyYNRAUZNOHJYAFO-SBKAZOPESA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate (CID 90805818) is ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)[C@]12CNC(O)C(F)(F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is YNRAUZNOHJYAFO-SBKAZOPESA-N. The full InChI is InChI=1S/C15H15Cl2F2NO3/c1-2-23-12(22)13-6-14(13,15(18,19)11(21)20-7-13)8-3-4-9(16)10(17)5-8/h3-5,11,20-21H,2,6-7H2,1H3/t11?,13-,14+/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate?
ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 366.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 90805818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).