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

C26H25NO3 — CID 44597701

IUPACmethyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-17-13-15-19(16-14-17)23-22(25(28)20-11-7-4-8-12-20)21(18-9-5-3-6-10-18)24(27-23)26(29)30-2/h3-16,21-24,27H,1-2H3/t21-,22-,23-,24-/m0/s1
InChIKeyXFIMLVZOMDSAAR-ZJZGAYNASA-N
MW399.49 g/mol
LogP4.46
Rot. Bonds5

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

methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 44597701) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID44597701
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-17-13-15-19(16-14-17)23-22(25(28)20-11-7-4-8-12-20)21(18-9-5-3-6-10-18)24(27-23)26(29)30-2/h3-16,21-24,27H,1-2H3/t21-,22-,23-,24-/m0/s1
InChIKeyXFIMLVZOMDSAAR-ZJZGAYNASA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
methyl (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate
CID 7315295
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
methyl 2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718711
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate (CID 44597701) is methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is XFIMLVZOMDSAAR-ZJZGAYNASA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-13-15-19(16-14-17)23-22(25(28)20-11-7-4-8-12-20)21(18-9-5-3-6-10-18)24(27-23)26(29)30-2/h3-16,21-24,27H,1-2H3/t21-,22-,23-,24-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44597701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).