methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H20FNO3 — CID 86598899

IUPACmethyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@@H]2F)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9-,11-,12-,13-,14+,15+/m1/s1
InChIKeyRKSBENNGUMMGQE-NVHFRZMHSA-N
MW293.34 g/mol
LogP1.69
Rot. Bonds3

About methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 86598899) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID86598899
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@@H]2F)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9-,11-,12-,13-,14+,15+/m1/s1
InChIKeyRKSBENNGUMMGQE-NVHFRZMHSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 69672904
ethyl (1S,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 67561617
(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 69135494
1-fluorobutyl (2R,4R,5R)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 69962680
ethyl (1S,3S,4S)-5,5-difluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 71124166
ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 87056812
methyl (1R,3R,4R)-5,6-difluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90328206
ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 141191724
(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 141191728
ethyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 141191735
methyl (1R,3S,4S,5S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 141191738
methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 141191739

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 86598899) is methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@@H]2F)N1[C@H](C)c1ccccc1.
What is the InChIKey of methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is RKSBENNGUMMGQE-NVHFRZMHSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9-,11-,12-,13-,14+,15+/m1/s1.
What are the key properties of methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 86598899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).