1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C17H19N3O3 — CID 67092495

IUPAC1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1CC(Cc2ncc[nH]2)(C(=O)O)CC1=O
InChIInChI=1S/C17H19N3O3/c1-11-4-3-5-12(2)15(11)20-10-17(16(22)23,9-14(20)21)8-13-18-6-7-19-13/h3-7H,8-10H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyWXCUHIJOTLYMFY-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.08
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 67092495) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID67092495
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1CC(Cc2ncc[nH]2)(C(=O)O)CC1=O
InChIInChI=1S/C17H19N3O3/c1-11-4-3-5-12(2)15(11)20-10-17(16(22)23,9-14(20)21)8-13-18-6-7-19-13/h3-7H,8-10H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyWXCUHIJOTLYMFY-UHFFFAOYSA-N
XLogP2.08
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 67092495) is 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(C)c1N1CC(Cc2ncc[nH]2)(C(=O)O)CC1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WXCUHIJOTLYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-4-3-5-12(2)15(11)20-10-17(16(22)23,9-14(20)21)8-13-18-6-7-19-13/h3-7H,8-10H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67092495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).