methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C23H27NO5S — CID 101246859

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CC(CCCc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H27NO5S/c1-17-11-13-21(14-12-17)30(27,28)24-20(10-6-9-18-7-4-3-5-8-18)15-19(23(24)26)16-22(25)29-2/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3
InChIKeyATCKRSCZAFZAMB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.49
Rot. Bonds8

About methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 101246859) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID101246859
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CC(CCCc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H27NO5S/c1-17-11-13-21(14-12-17)30(27,28)24-20(10-6-9-18-7-4-3-5-8-18)15-19(23(24)26)16-22(25)29-2/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3
InChIKeyATCKRSCZAFZAMB-UHFFFAOYSA-N
XLogP3.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-1-ethyl-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155517026
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155543228
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(3-oxo-2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217711
Methyl 2-(6-oxo-7-tosyl-7-azaspiro[4.5]decan-8-yl)acetate
CID 177217736
Methyl 2-(5-(tert-butyl)-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217739
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596717
(2RS,5RS)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596731
(2S,5S)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 101246859) is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)CC1CC(CCCc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is ATCKRSCZAFZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-17-11-13-21(14-12-17)30(27,28)24-20(10-6-9-18-7-4-3-5-8-18)15-19(23(24)26)16-22(25)29-2/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 429.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 101246859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).