methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate

C25H22BrNO3 — CID 102039183

IUPACmethyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22BrNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(24(28)18-10-6-3-7-11-18)22(27-23)17-12-14-19(26)15-13-17/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1
InChIKeySFLPAOAOUGGHKO-LUKWVAJMSA-N
MW464.36 g/mol
LogP4.92
Rot. Bonds5

About methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate

methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 102039183) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID102039183
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Namemethyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22BrNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(24(28)18-10-6-3-7-11-18)22(27-23)17-12-14-19(26)15-13-17/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1
InChIKeySFLPAOAOUGGHKO-LUKWVAJMSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125938
ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888
4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
CID 11257602
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-bromophenyl)pyrrolidine-2,4-dicarboxylate
CID 11581771
methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
CID 25191943
rel-(1R,3S,3aR,4aR,5S,7R,7aS,8aS)-Dimethyl 3,7-bis(4-bromophenyl)-1,5-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,5-dicarboxylate
CID 56656557

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate (CID 102039183) is methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is SFLPAOAOUGGHKO-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(24(28)18-10-6-3-7-11-18)22(27-23)17-12-14-19(26)15-13-17/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate?
methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 464.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102039183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).