3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

C14H17NO3 — CID 102775649

IUPAC3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)13(16)15-7-6-10(2)12(15)14(17)18/h3-5,8,10,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyGDGAWISDQJCPBZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.93
Rot. Bonds2

About 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775649) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID102775649
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)13(16)15-7-6-10(2)12(15)14(17)18/h3-5,8,10,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyGDGAWISDQJCPBZ-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780395
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
1-(2,3-dihydro-1H-indene-5-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775363
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775425
1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776148
[1-(3-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357636
3-methyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775469
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316
3-methyl-1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775453
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 102775649) is 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)N2CCC(C)C2C(=O)O)c1.
What is the InChIKey of 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GDGAWISDQJCPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)13(16)15-7-6-10(2)12(15)14(17)18/h3-5,8,10,12H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).