1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

C13H15FN2O4 — CID 61157060

IUPAC1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(F)ccc2N)C1
InChIInChI=1S/C13H15FN2O4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6,15H2,1H3,(H,18,19)
InChIKeyACTKJBFPRPMJDK-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61157060) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61157060
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(F)ccc2N)C1
InChIInChI=1S/C13H15FN2O4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6,15H2,1H3,(H,18,19)
InChIKeyACTKJBFPRPMJDK-UHFFFAOYSA-N
XLogP0.72
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.72
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

(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 113354325
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
(4R)-3-(2-amino-5-fluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161523
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
(2-amino-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591861
1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534505
1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359709

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 61157060) is 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(F)ccc2N)C1.
What is the InChIKey of 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is ACTKJBFPRPMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-8-5-11(13(18)19)16(6-8)12(17)9-4-7(14)2-3-10(9)15/h2-4,8,11H,5-6,15H2,1H3,(H,18,19).
What are the key properties of 1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 0.72, 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-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61157060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).