methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate

C20H18FNO3 — CID 138978760

IUPACmethyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)C[C@@]12c1ccc(F)cc1
InChIInChI=1S/C20H18FNO3/c1-25-19(24)18-20(13-7-9-14(21)10-8-13)11-15(23)16(20)17(22-18)12-5-3-2-4-6-12/h2-10,16-18,22H,11H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyZLASZZGGNKBAKR-RMJJICAUSA-N
MW339.37 g/mol
LogP2.54
Rot. Bonds3

About methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 138978760) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID138978760
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namemethyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)C[C@@]12c1ccc(F)cc1
InChIInChI=1S/C20H18FNO3/c1-25-19(24)18-20(13-7-9-14(21)10-8-13)11-15(23)16(20)17(22-18)12-5-3-2-4-6-12/h2-10,16-18,22H,11H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyZLASZZGGNKBAKR-RMJJICAUSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate
CID 134948883
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3,5-diphenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957509
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957510
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957512
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 25371171
4-Benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709465
2-O-tert-butyl 4-O-methyl 5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 67656797
2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 67656798
4-O-tert-butyl 2-O-ethyl (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
CID 90110042
bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
CID 118435895

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate (CID 138978760) is methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)C[C@@]12c1ccc(F)cc1.
What is the InChIKey of methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZLASZZGGNKBAKR-RMJJICAUSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-25-19(24)18-20(13-7-9-14(21)10-8-13)11-15(23)16(20)17(22-18)12-5-3-2-4-6-12/h2-10,16-18,22H,11H2,1H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 138978760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).