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

C21H21NO6 — CID 8961297

IUPAC(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3OC)C2)cc1
InChIInChI=1S/C21H21NO6/c1-13-4-9-18(26-2)17(10-13)22-12-15(11-19(22)23)21(25)28-16-7-5-14(6-8-16)20(24)27-3/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOZQJXJARNGDMCJ-HNNXBMFYSA-N
MW383.40 g/mol
LogP2.75
Rot. Bonds5

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

(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8961297) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8961297
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3OC)C2)cc1
InChIInChI=1S/C21H21NO6/c1-13-4-9-18(26-2)17(10-13)22-12-15(11-19(22)23)21(25)28-16-7-5-14(6-8-16)20(24)27-3/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOZQJXJARNGDMCJ-HNNXBMFYSA-N
XLogP2.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059416
(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634356
(7-methoxynaphthalen-2-yl) 1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059713
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8961297) is (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3OC)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OZQJXJARNGDMCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-13-4-9-18(26-2)17(10-13)22-12-15(11-19(22)23)21(25)28-16-7-5-14(6-8-16)20(24)27-3/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).