methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate

C27H25NO4S — CID 123354705

IUPACmethyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC(=O)c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-32-26(30)23-17-22(33-27(31)21-15-9-4-10-16-21)18-28(23)25(29)24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24H,17-18H2,1H3
InChIKeyJOXHCEANXXCHHL-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.53
Rot. Bonds6

About methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate

methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 123354705) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
PubChem CID123354705
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Namemethyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC(=O)c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-32-26(30)23-17-22(33-27(31)21-15-9-4-10-16-21)18-28(23)25(29)24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24H,17-18H2,1H3
InChIKeyJOXHCEANXXCHHL-UHFFFAOYSA-N
XLogP4.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 161295007
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl 1-(2,2-diphenylacetyl)-4-(5-methyl-2-phenylpyrazol-3-yl)piperazine-2-carboxylate
CID 123188697
methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121354456

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate (CID 123354705) is methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(SC(=O)c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is JOXHCEANXXCHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-32-26(30)23-17-22(33-27(31)21-15-9-4-10-16-21)18-28(23)25(29)24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24H,17-18H2,1H3.
What are the key properties of methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).