(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid

C20H20NO4+ — CID 90986942

IUPAC(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)[N+]2(C(=O)O)CC(=O)C[C@H]2C)cc1
InChIInChI=1S/C20H19NO4/c1-13-5-3-4-6-18(13)15-7-9-16(10-8-15)19(23)21(20(24)25)12-17(22)11-14(21)2/h3-10,14H,11-12H2,1-2H3/p+1/t14-,21?/m1/s1
InChIKeyIPOKNDOJEQPTNZ-CKAQCJTGSA-O
MW338.38 g/mol
LogP3.66
Rot. Bonds2

About (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid (PubChem CID 90986942) has the molecular formula C20H20NO4+ and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid
PubChem CID90986942
Molecular FormulaC20H20NO4+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)[N+]2(C(=O)O)CC(=O)C[C@H]2C)cc1
InChIInChI=1S/C20H19NO4/c1-13-5-3-4-6-18(13)15-7-9-16(10-8-15)19(23)21(20(24)25)12-17(22)11-14(21)2/h3-10,14H,11-12H2,1-2H3/p+1/t14-,21?/m1/s1
InChIKeyIPOKNDOJEQPTNZ-CKAQCJTGSA-O
XLogP3.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid (CID 90986942) is (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid is Cc1ccccc1-c1ccc(C(=O)[N+]2(C(=O)O)CC(=O)C[C@H]2C)cc1.
What is the InChIKey of (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is IPOKNDOJEQPTNZ-CKAQCJTGSA-O. The full InChI is InChI=1S/C20H19NO4/c1-13-5-3-4-6-18(13)15-7-9-16(10-8-15)19(23)21(20(24)25)12-17(22)11-14(21)2/h3-10,14H,11-12H2,1-2H3/p+1/t14-,21?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90986942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).