1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

C15H20N2O3 — CID 83070726

IUPAC1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H20N2O3/c1-3-15(14(19)20)7-4-8-17(15)13(18)11-9-10(2)5-6-12(11)16/h5-6,9H,3-4,7-8,16H2,1-2H3,(H,19,20)
InChIKeyVDGVUIAJNWSIRY-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.05
Rot. Bonds3

About 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83070726) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83070726
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H20N2O3/c1-3-15(14(19)20)7-4-8-17(15)13(18)11-9-10(2)5-6-12(11)16/h5-6,9H,3-4,7-8,16H2,1-2H3,(H,19,20)
InChIKeyVDGVUIAJNWSIRY-UHFFFAOYSA-N
XLogP2.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.05
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

2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
1-(1,3-dimethylpyrazole-4-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 102801358
2-ethyl-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83076124
2-ethyl-1-(3-ethyl-6-methylpyridazine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 104669960
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
1-(2,5-dimethylpyrazole-3-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075103

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83070726) is 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1N.
What is the InChIKey of 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is VDGVUIAJNWSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-15(14(19)20)7-4-8-17(15)13(18)11-9-10(2)5-6-12(11)16/h5-6,9H,3-4,7-8,16H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).