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

C13H16N2O3 — CID 61159154

IUPAC1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1N
InChIInChI=1S/C13H16N2O3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6,14H2,1H3,(H,17,18)
InChIKeyIYBLAIFBQQZDNM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.27
Rot. Bonds2

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

1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61159154) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID61159154
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1N
InChIInChI=1S/C13H16N2O3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6,14H2,1H3,(H,17,18)
InChIKeyIYBLAIFBQQZDNM-UHFFFAOYSA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.27
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-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429700
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(2R)-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 97206305
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780395
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 61159154) is 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1N.
What is the InChIKey of 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IYBLAIFBQQZDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6,14H2,1H3,(H,17,18).
What are the key properties of 1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.27, 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61159154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).