4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid

C13H13F2NO4 — CID 103531290

IUPAC4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
SMILESCOC1CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C13H13F2NO4/c1-20-7-2-3-16(6-7)12(17)8-4-10(14)11(15)5-9(8)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyROMRGXZOWLAIRS-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.52
Rot. Bonds3

About 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid

4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid (PubChem CID 103531290) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
PubChem CID103531290
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
SMILESCOC1CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C13H13F2NO4/c1-20-7-2-3-16(6-7)12(17)8-4-10(14)11(15)5-9(8)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyROMRGXZOWLAIRS-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
CID 107214958
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538449
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid (CID 103531290) is 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid is COC1CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)C1.
What is the InChIKey of 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is ROMRGXZOWLAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-20-7-2-3-16(6-7)12(17)8-4-10(14)11(15)5-9(8)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid?
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 103531290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).