methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate

C16H17N3O3 — CID 169412849

IUPACmethyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccn2CC2CCC(=O)N2)c1
InChIInChI=1S/C16H17N3O3/c1-22-16(21)12-4-2-3-11(9-12)15-17-7-8-19(15)10-13-5-6-14(20)18-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20)
InChIKeyYNYCYNVZKMVWTF-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate

methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate (PubChem CID 169412849) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
PubChem CID169412849
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccn2CC2CCC(=O)N2)c1
InChIInChI=1S/C16H17N3O3/c1-22-16(21)12-4-2-3-11(9-12)15-17-7-8-19(15)10-13-5-6-14(20)18-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20)
InChIKeyYNYCYNVZKMVWTF-UHFFFAOYSA-N
XLogP1.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate?
The IUPAC name of methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate (CID 169412849) is methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate is COC(=O)c1cccc(-c2nccn2CC2CCC(=O)N2)c1.
What is the InChIKey of methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate?
The InChIKey is YNYCYNVZKMVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-22-16(21)12-4-2-3-11(9-12)15-17-7-8-19(15)10-13-5-6-14(20)18-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20).
What are the key properties of methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate?
methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate has a molecular weight of 299.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate is sourced from PubChem (CID 169412849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).