1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C15H19NO3 — CID 55166899

IUPAC1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1C
InChIInChI=1S/C15H19NO3/c1-10-4-5-12(8-11(10)2)13(17)16-7-6-15(3,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyLIZCXQOQZXKDDT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.24
Rot. Bonds2

About 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55166899) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55166899
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1C
InChIInChI=1S/C15H19NO3/c1-10-4-5-12(8-11(10)2)13(17)16-7-6-15(3,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyLIZCXQOQZXKDDT-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(3,4-dimethylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162321
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-(4-amino-3-methylbenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317442
1-(1H-indazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146607
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257197

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 55166899) is 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LIZCXQOQZXKDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-4-5-12(8-11(10)2)13(17)16-7-6-15(3,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).