methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

C21H22BrFN2O3 — CID 46211710

IUPACmethyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N1C
InChIInChI=1S/C21H22BrFN2O3/c1-25-18(21(27)28-2)11-17(19(25)14-5-7-15(22)8-6-14)20(26)24-12-13-3-9-16(23)10-4-13/h3-10,17-19H,11-12H2,1-2H3,(H,24,26)/t17-,18-,19-/m0/s1
InChIKeyGUIHDDOXTKSIJN-FHWLQOOXSA-N
MW449.32 g/mol
LogP3.44
Rot. Bonds5

About methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 46211710) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID46211710
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Namemethyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N1C
InChIInChI=1S/C21H22BrFN2O3/c1-25-18(21(27)28-2)11-17(19(25)14-5-7-15(22)8-6-14)20(26)24-12-13-3-9-16(23)10-4-13/h3-10,17-19H,11-12H2,1-2H3,(H,24,26)/t17-,18-,19-/m0/s1
InChIKeyGUIHDDOXTKSIJN-FHWLQOOXSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-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 (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 46211710) is methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is GUIHDDOXTKSIJN-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-25-18(21(27)28-2)11-17(19(25)14-5-7-15(22)8-6-14)20(26)24-12-13-3-9-16(23)10-4-13/h3-10,17-19H,11-12H2,1-2H3,(H,24,26)/t17-,18-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 449.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46211710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).