methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate

C20H19NO4 — CID 59136239

IUPACmethyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2CN(Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H19NO4/c1-25-20(24)16-9-7-15(8-10-16)19(23)17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3
InChIKeyGVXGEGFRIGSFRJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate

methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate (PubChem CID 59136239) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
PubChem CID59136239
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2CN(Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H19NO4/c1-25-20(24)16-9-7-15(8-10-16)19(23)17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3
InChIKeyGVXGEGFRIGSFRJ-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate?
The IUPAC name of methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate (CID 59136239) is methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate?
The canonical SMILES for methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate is COC(=O)c1ccc(C(=O)C2CN(Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate?
The InChIKey is GVXGEGFRIGSFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-25-20(24)16-9-7-15(8-10-16)19(23)17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3.
What are the key properties of methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate?
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate is sourced from PubChem (CID 59136239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).