methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate

C27H25NO3 — CID 134942041

IUPACmethyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H25NO3/c1-31-27(30)25-22(18-17-19-11-5-2-6-12-19)23(26(29)21-15-9-4-10-16-21)24(28-25)20-13-7-3-8-14-20/h2-18,22-25,28H,1H3/b18-17+/t22-,23-,24+,25+/m1/s1
InChIKeyGZIMLHFGGWXENY-GKUIJVNESA-N
MW411.50 g/mol
LogP4.70
Rot. Bonds6

About methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate

methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate (PubChem CID 134942041) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate
PubChem CID134942041
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H25NO3/c1-31-27(30)25-22(18-17-19-11-5-2-6-12-19)23(26(29)21-15-9-4-10-16-21)24(28-25)20-13-7-3-8-14-20/h2-18,22-25,28H,1H3/b18-17+/t22-,23-,24+,25+/m1/s1
InChIKeyGZIMLHFGGWXENY-GKUIJVNESA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44386281
methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
CID 171389937
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 138978760
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
methyl (2S,3R,4R)-4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 140462435
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892326
methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 56588548
4-Benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709465
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate (CID 134942041) is methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate?
The InChIKey is GZIMLHFGGWXENY-GKUIJVNESA-N. The full InChI is InChI=1S/C27H25NO3/c1-31-27(30)25-22(18-17-19-11-5-2-6-12-19)23(26(29)21-15-9-4-10-16-21)24(28-25)20-13-7-3-8-14-20/h2-18,22-25,28H,1H3/b18-17+/t22-,23-,24+,25+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate?
methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134942041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).