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

C21H23NO3 — CID 9057422

IUPAC(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1
InChIInChI=1S/C21H23NO3/c1-13-5-6-19(16(4)8-13)22-12-17(11-20(22)23)21(24)25-18-9-14(2)7-15(3)10-18/h5-10,17H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyHABDJUUEJZBVEO-KRWDZBQOSA-N
MW337.42 g/mol
LogP3.88
Rot. Bonds3

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

(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057422) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057422
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1
InChIInChI=1S/C21H23NO3/c1-13-5-6-19(16(4)8-13)22-12-17(11-20(22)23)21(24)25-18-9-14(2)7-15(3)10-18/h5-10,17H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyHABDJUUEJZBVEO-KRWDZBQOSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.88
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

ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160138
(3S)-N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220443
N-cyclooctyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152206
1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160137

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057422) is (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(C)cc(OC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1.
What is the InChIKey of (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HABDJUUEJZBVEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13-5-6-19(16(4)8-13)22-12-17(11-20(22)23)21(24)25-18-9-14(2)7-15(3)10-18/h5-10,17H,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).