dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate

C23H22N2O6 — CID 139800512

IUPACdimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@](C)(C(=O)OC)C[C@H]1COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N2O6/c1-23(21(27)29-2)12-18(25(20(23)26)22(28)30-3)14-31-19-10-8-17(9-11-19)16-6-4-15(13-24)5-7-16/h4-11,18H,12,14H2,1-3H3/t18-,23-/m0/s1
InChIKeyZVBLHFCNLZQCPX-MBSDFSHPSA-N
MW422.44 g/mol
LogP3.15
Rot. Bonds5

About dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate

dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 139800512) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID139800512
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@](C)(C(=O)OC)C[C@H]1COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N2O6/c1-23(21(27)29-2)12-18(25(20(23)26)22(28)30-3)14-31-19-10-8-17(9-11-19)16-6-4-15(13-24)5-7-16/h4-11,18H,12,14H2,1-3H3/t18-,23-/m0/s1
InChIKeyZVBLHFCNLZQCPX-MBSDFSHPSA-N
XLogP3.15
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide
CID 139800493
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile
CID 16556457
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22856553
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
CID 58309053
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
CID 57225423
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 9019861
methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate (CID 139800512) is dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate is COC(=O)N1C(=O)[C@@](C)(C(=O)OC)C[C@H]1COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is ZVBLHFCNLZQCPX-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-23(21(27)29-2)12-18(25(20(23)26)22(28)30-3)14-31-19-10-8-17(9-11-19)16-6-4-15(13-24)5-7-16/h4-11,18H,12,14H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate?
dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 139800512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).