(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19NO5 — CID 2960914

IUPAC(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C20H19NO5/c1-13-4-3-5-16(10-13)21-12-15(11-18(21)22)20(24)26-17-8-6-14(7-9-17)19(23)25-2/h3-10,15H,11-12H2,1-2H3
InChIKeyOJKNUSIODIGQSB-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.74
Rot. Bonds4

About (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2960914) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2960914
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIInChI=1S/C20H19NO5/c1-13-4-3-5-16(10-13)21-12-15(11-18(21)22)20(24)26-17-8-6-14(7-9-17)19(23)25-2/h3-10,15H,11-12H2,1-2H3
InChIKeyOJKNUSIODIGQSB-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98214839
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059416
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716350

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2960914) is (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OJKNUSIODIGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-4-3-5-16(10-13)21-12-15(11-18(21)22)20(24)26-17-8-6-14(7-9-17)19(23)25-2/h3-10,15H,11-12H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2960914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).