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

C13H14FNO4 — CID 117421207

IUPAC5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(cc2CF)OCO3)C1
InChIInChI=1S/C13H14FNO4/c14-4-7-2-11-12(19-6-18-11)3-9(7)10-1-8(5-15-10)13(16)17/h2-3,8,10,15H,1,4-6H2,(H,16,17)
InChIKeyWHVXJIBMXJOWBF-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.62
Rot. Bonds3

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

5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 117421207) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID117421207
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(cc2CF)OCO3)C1
InChIInChI=1S/C13H14FNO4/c14-4-7-2-11-12(19-6-18-11)3-9(7)10-1-8(5-15-10)13(16)17/h2-3,8,10,15H,1,4-6H2,(H,16,17)
InChIKeyWHVXJIBMXJOWBF-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)pyrrolidine-3-carboxylic acid
CID 117488415
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117053
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084

Frequently Asked Questions

What is the IUPAC name of 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 117421207) is 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc3c(cc2CF)OCO3)C1.
What is the InChIKey of 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is WHVXJIBMXJOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-4-7-2-11-12(19-6-18-11)3-9(7)10-1-8(5-15-10)13(16)17/h2-3,8,10,15H,1,4-6H2,(H,16,17).
What are the key properties of 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117421207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).