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

C21H23NO4 — CID 9097264

IUPAC(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C21H23NO4/c1-13-5-8-19(25-4)18(9-13)22-12-16(11-20(22)23)21(24)26-17-7-6-14(2)15(3)10-17/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWZBOCMPSDFWKGB-INIZCTEOSA-N
MW353.42 g/mol
LogP3.58
Rot. Bonds4

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

(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9097264) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9097264
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C21H23NO4/c1-13-5-8-19(25-4)18(9-13)22-12-16(11-20(22)23)21(24)26-17-7-6-14(2)15(3)10-17/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWZBOCMPSDFWKGB-INIZCTEOSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.58
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

(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
(7-methoxynaphthalen-2-yl) 1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059713
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634385
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634469

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9097264) is (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@@H](C(=O)Oc2ccc(C)c(C)c2)CC1=O.
What is the InChIKey of (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WZBOCMPSDFWKGB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-5-8-19(25-4)18(9-13)22-12-16(11-20(22)23)21(24)26-17-7-6-14(2)15(3)10-17/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9097264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).