5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

C13H13F2NO4 — CID 117459225

IUPAC5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(cc2C(F)F)OCO3)C1
InChIInChI=1S/C13H13F2NO4/c14-12(15)8-3-11-10(19-5-20-11)2-7(8)9-1-6(4-16-9)13(17)18/h2-3,6,9,12,16H,1,4-5H2,(H,17,18)
InChIKeySFKMBKHUAGHORU-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.09
Rot. Bonds3

About 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 117459225) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID117459225
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(cc2C(F)F)OCO3)C1
InChIInChI=1S/C13H13F2NO4/c14-12(15)8-3-11-10(19-5-20-11)2-7(8)9-1-6(4-16-9)13(17)18/h2-3,6,9,12,16H,1,4-5H2,(H,17,18)
InChIKeySFKMBKHUAGHORU-UHFFFAOYSA-N
XLogP2.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 117459225) is 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc3c(cc2C(F)F)OCO3)C1.
What is the InChIKey of 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SFKMBKHUAGHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-12(15)8-3-11-10(19-5-20-11)2-7(8)9-1-6(4-16-9)13(17)18/h2-3,6,9,12,16H,1,4-5H2,(H,17,18).
What are the key properties of 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117459225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).