1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

C13H13F2NO4 — CID 24697164

IUPAC1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C13H13F2NO4/c1-20-7-5-10(13(18)19)16(6-7)12(17)11-8(14)3-2-4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)
InChIKeyMBJSSEAWSRZJEB-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.28
Rot. Bonds3

About 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 24697164) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID24697164
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C13H13F2NO4/c1-20-7-5-10(13(18)19)16(6-7)12(17)11-8(14)3-2-4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)
InChIKeyMBJSSEAWSRZJEB-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61157060
4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 120534458
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
4-methoxy-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 24700309
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
4-methoxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43172298
1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359718
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
CID 24708728
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43172308

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 24697164) is 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2c(F)cccc2F)C1.
What is the InChIKey of 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is MBJSSEAWSRZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-20-7-5-10(13(18)19)16(6-7)12(17)11-8(14)3-2-4-9(11)15/h2-4,7,10H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24697164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).