(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H23NO3 — CID 9057285

IUPAC(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)Oc3cc(C)ccc3C)CC2=O)cc1
InChIInChI=1S/C21H23NO3/c1-4-16-7-9-18(10-8-16)22-13-17(12-20(22)23)21(24)25-19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3/t17-/m1/s1
InChIKeyHEMZORQLSUBZDT-QGZVFWFLSA-N
MW337.42 g/mol
LogP3.82
Rot. Bonds4

About (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057285) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057285
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)Oc3cc(C)ccc3C)CC2=O)cc1
InChIInChI=1S/C21H23NO3/c1-4-16-7-9-18(10-8-16)22-13-17(12-20(22)23)21(24)25-19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3/t17-/m1/s1
InChIKeyHEMZORQLSUBZDT-QGZVFWFLSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
[2-(2,4-dimethylphenyl)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16543775
(2-methoxyphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220494
(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558
(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
quinolin-8-yl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057277
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46611881
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057285) is (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@H](C(=O)Oc3cc(C)ccc3C)CC2=O)cc1.
What is the InChIKey of (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HEMZORQLSUBZDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-16-7-9-18(10-8-16)22-13-17(12-20(22)23)21(24)25-19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).