2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H20FNO5 — CID 166561304

IUPAC2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO5/c1-13(2,3)20-12(18)15-9(11(17)19-4)6-5-7(16)10(15)8(6)14/h6-10,16H,5H2,1-4H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyHVFXOEOOQNMAPI-ZJDVBMNYSA-N
MW289.30 g/mol
LogP0.87
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 166561304) has the molecular formula C13H20FNO5 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID166561304
Molecular FormulaC13H20FNO5
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO5/c1-13(2,3)20-12(18)15-9(11(17)19-4)6-5-7(16)10(15)8(6)14/h6-10,16H,5H2,1-4H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyHVFXOEOOQNMAPI-ZJDVBMNYSA-N
XLogP0.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
2-O-tert-butyl 3-O-methyl 7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 138114415
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 166561304) is 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HVFXOEOOQNMAPI-ZJDVBMNYSA-N. The full InChI is InChI=1S/C13H20FNO5/c1-13(2,3)20-12(18)15-9(11(17)19-4)6-5-7(16)10(15)8(6)14/h6-10,16H,5H2,1-4H3/t6-,7-,8+,9+,10+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 289.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 166561304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).