(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H23NO4 — CID 7451631

IUPAC(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)Oc3cc(C)cc(C)c3)CC2=O)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-18-7-5-17(6-8-18)22-13-16(12-20(22)23)21(24)26-19-10-14(2)9-15(3)11-19/h5-11,16H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyXYDDKLPDJPXPMW-MRXNPFEDSA-N
MW353.42 g/mol
LogP3.66
Rot. Bonds5

About (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7451631) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7451631
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)Oc3cc(C)cc(C)c3)CC2=O)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-18-7-5-17(6-8-18)22-13-16(12-20(22)23)21(24)26-19-10-14(2)9-15(3)11-19/h5-11,16H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyXYDDKLPDJPXPMW-MRXNPFEDSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057365
[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98107207
[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 92543076
[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904449
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7451631) is (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2C[C@H](C(=O)Oc3cc(C)cc(C)c3)CC2=O)cc1.
What is the InChIKey of (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XYDDKLPDJPXPMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-25-18-7-5-17(6-8-18)22-13-16(12-20(22)23)21(24)26-19-10-14(2)9-15(3)11-19/h5-11,16H,4,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7451631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).