1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid

C14H18N2O3 — CID 102780395

IUPAC1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C)C2C(=O)O)cc1N
InChIInChI=1S/C14H18N2O3/c1-8-3-4-10(7-11(8)15)13(17)16-6-5-9(2)12(16)14(18)19/h3-4,7,9,12H,5-6,15H2,1-2H3,(H,18,19)
InChIKeyAYRYTMAYHHDRRH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds2

About 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid

1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102780395) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102780395
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C)C2C(=O)O)cc1N
InChIInChI=1S/C14H18N2O3/c1-8-3-4-10(7-11(8)15)13(17)16-6-5-9(2)12(16)14(18)19/h3-4,7,9,12H,5-6,15H2,1-2H3,(H,18,19)
InChIKeyAYRYTMAYHHDRRH-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-indene-5-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775363
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429700
3-methyl-1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775453
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775425
3-methyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775469
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102780395) is 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCC(C)C2C(=O)O)cc1N.
What is the InChIKey of 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is AYRYTMAYHHDRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-3-4-10(7-11(8)15)13(17)16-6-5-9(2)12(16)14(18)19/h3-4,7,9,12H,5-6,15H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102780395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).