methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H19F2NO2 — CID 90328206

IUPACmethyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H](C(F)C2F)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-9(10-6-4-3-5-7-10)19-12-8-11(13(17)14(12)18)15(19)16(20)21-2/h3-7,9,11-15H,8H2,1-2H3/t9-,11-,12+,13?,14?,15+/m0/s1
InChIKeyIQVIGTQITJLDDI-STJTXBFESA-N
MW295.33 g/mol
LogP2.67
Rot. Bonds3

About methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 90328206) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID90328206
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H](C(F)C2F)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-9(10-6-4-3-5-7-10)19-12-8-11(13(17)14(12)18)15(19)16(20)21-2/h3-7,9,11-15H,8H2,1-2H3/t9-,11-,12+,13?,14?,15+/m0/s1
InChIKeyIQVIGTQITJLDDI-STJTXBFESA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 90328206) is methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@H]1[C@H]2C[C@H](C(F)C2F)N1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is IQVIGTQITJLDDI-STJTXBFESA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-9(10-6-4-3-5-7-10)19-12-8-11(13(17)14(12)18)15(19)16(20)21-2/h3-7,9,11-15H,8H2,1-2H3/t9-,11-,12+,13?,14?,15+/m0/s1.
What are the key properties of methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 90328206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).