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

C13H15F2NO3 — CID 117430653

IUPAC5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(F)c(F)c(C2CC(C(=O)O)CN2)c1
InChIInChI=1S/C13H15F2NO3/c1-19-6-7-2-9(12(15)10(14)3-7)11-4-8(5-16-11)13(17)18/h2-3,8,11,16H,4-6H2,1H3,(H,17,18)
InChIKeyGWAZDMMVKBOGQP-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.85
Rot. Bonds4

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

5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117430653) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117430653
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(F)c(F)c(C2CC(C(=O)O)CN2)c1
InChIInChI=1S/C13H15F2NO3/c1-19-6-7-2-9(12(15)10(14)3-7)11-4-8(5-16-11)13(17)18/h2-3,8,11,16H,4-6H2,1H3,(H,17,18)
InChIKeyGWAZDMMVKBOGQP-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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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117430653) is 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is COCc1cc(F)c(F)c(C2CC(C(=O)O)CN2)c1.
What is the InChIKey of 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GWAZDMMVKBOGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-19-6-7-2-9(12(15)10(14)3-7)11-4-8(5-16-11)13(17)18/h2-3,8,11,16H,4-6H2,1H3,(H,17,18).
What are the key properties of 5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[2,3-difluoro-5-(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-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117430653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).