methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate

C37H36N2O4 — CID 57225423

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C37H36N2O4/c1-42-36(40)24-32-23-33(26-43-34-20-18-29(19-21-34)28-16-14-27(25-38)15-17-28)39(37(32)41)22-8-13-35(30-9-4-2-5-10-30)31-11-6-3-7-12-31/h2-7,9-12,14-21,32-33,35H,8,13,22-24,26H2,1H3/t32-,33-/m0/s1
InChIKeyKFFDOIMEANBWPB-LQJZCPKCSA-N
MW572.71 g/mol
LogP7.00
Rot. Bonds12

About methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57225423) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
PubChem CID57225423
Molecular FormulaC37H36N2O4
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C37H36N2O4/c1-42-36(40)24-32-23-33(26-43-34-20-18-29(19-21-34)28-16-14-27(25-38)15-17-28)39(37(32)41)22-8-13-35(30-9-4-2-5-10-30)31-11-6-3-7-12-31/h2-7,9-12,14-21,32-33,35H,8,13,22-24,26H2,1H3/t32-,33-/m0/s1
InChIKeyKFFDOIMEANBWPB-LQJZCPKCSA-N
XLogP7.00
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 23360762
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetate
CID 22863836
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-cyclohexylpropyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863754
methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863977
4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
CID 57255041
2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57300144
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate (CID 57225423) is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is KFFDOIMEANBWPB-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-42-36(40)24-32-23-33(26-43-34-20-18-29(19-21-34)28-16-14-27(25-38)15-17-28)39(37(32)41)22-8-13-35(30-9-4-2-5-10-30)31-11-6-3-7-12-31/h2-7,9-12,14-21,32-33,35H,8,13,22-24,26H2,1H3/t32-,33-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 572.71 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57225423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).