5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid

C13H15F2NO3 — CID 117430658

IUPAC5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(F)c(C2CC(C(=O)O)CN2)c1F
InChIInChI=1S/C13H15F2NO3/c1-19-6-7-2-3-9(14)11(12(7)15)10-4-8(5-16-10)13(17)18/h2-3,8,10,16H,4-6H2,1H3,(H,17,18)
InChIKeyOMVSKUZPJKSDME-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.85
Rot. Bonds4

About 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid

5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117430658) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117430658
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(F)c(C2CC(C(=O)O)CN2)c1F
InChIInChI=1S/C13H15F2NO3/c1-19-6-7-2-3-9(14)11(12(7)15)10-4-8(5-16-10)13(17)18/h2-3,8,10,16H,4-6H2,1H3,(H,17,18)
InChIKeyOMVSKUZPJKSDME-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(Trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 105513374
methyl 3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]benzoate
CID 129137797
benzyl 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoate
CID 138716276
Methyl 3-fluoro-5-pyrrolidin-2-ylbenzoate
CID 164527370
Methyl 2-fluoro-3-pyrrolidin-2-ylbenzoate
CID 171559225
5-[2-Fluoro-3-(hydroxymethyl)phenyl]pyrrolidin-3-one
CID 175069539
2-[3-(Methoxymethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetic acid
CID 65592045
2-(3,4-Difluorophenyl)pyrrolidine-3-carboxylic acid
CID 82363544
2-(2,3,4-Trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 82363545
2-[2-(4-Fluoro-3-methylphenyl)pyrrolidin-3-yl]acetic acid
CID 83842479
Methyl 5-(3-fluorophenyl)pyrrolidine-3-carboxylate
CID 84037293
Methyl 5-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 84037294

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117430658) is 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is COCc1ccc(F)c(C2CC(C(=O)O)CN2)c1F.
What is the InChIKey of 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OMVSKUZPJKSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-19-6-7-2-3-9(14)11(12(7)15)10-4-8(5-16-10)13(17)18/h2-3,8,10,16H,4-6H2,1H3,(H,17,18).
What are the key properties of 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117430658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).