1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C14H18N2O4 — CID 115413223

IUPAC1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O4/c1-14(13(18)19)5-6-16(8-14)12(17)10-7-9(20-2)3-4-11(10)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,18,19)
InChIKeyIQBWAKUZLFNZNX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.21
Rot. Bonds3

About 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 115413223) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID115413223
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O4/c1-14(13(18)19)5-6-16(8-14)12(17)10-7-9(20-2)3-4-11(10)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,18,19)
InChIKeyIQBWAKUZLFNZNX-UHFFFAOYSA-N
XLogP1.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
1-(2-amino-4-methoxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 115413220
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257609
(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355975
1-(2-amino-4-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 115413224
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
(2-amino-5-methoxyphenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
CID 107210340
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
(2-amino-4-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115413606
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 115413223) is 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(N)c(C(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IQBWAKUZLFNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(13(18)19)5-6-16(8-14)12(17)10-7-9(20-2)3-4-11(10)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115413223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).