ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C17H21F2NO2 — CID 71124166

IUPACethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](CC2(F)F)N1[C@H](C)c1ccccc1
InChIInChI=1S/C17H21F2NO2/c1-3-22-16(21)15-14-9-13(10-17(14,18)19)20(15)11(2)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyNNIBHRDOQZNKTE-UNQGMJICSA-N
MW309.36 g/mol
LogP3.41
Rot. Bonds4

About ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 71124166) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID71124166
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nameethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](CC2(F)F)N1[C@H](C)c1ccccc1
InChIInChI=1S/C17H21F2NO2/c1-3-22-16(21)15-14-9-13(10-17(14,18)19)20(15)11(2)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyNNIBHRDOQZNKTE-UNQGMJICSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 71124166) is ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@@H](CC2(F)F)N1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is NNIBHRDOQZNKTE-UNQGMJICSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-3-22-16(21)15-14-9-13(10-17(14,18)19)20(15)11(2)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 71124166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).