5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C12H12FNO5 — CID 117425961

IUPAC5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(c(F)c2O)OCO3)C1
InChIInChI=1S/C12H12FNO5/c13-9-10(15)6(2-8-11(9)19-4-18-8)7-1-5(3-14-7)12(16)17/h2,5,7,14-15H,1,3-4H2,(H,16,17)
InChIKeyQXGZQWGZGPGZBC-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.00
Rot. Bonds2

About 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117425961) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117425961
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc3c(c(F)c2O)OCO3)C1
InChIInChI=1S/C12H12FNO5/c13-9-10(15)6(2-8-11(9)19-4-18-8)7-1-5(3-14-7)12(16)17/h2,5,7,14-15H,1,3-4H2,(H,16,17)
InChIKeyQXGZQWGZGPGZBC-UHFFFAOYSA-N
XLogP1.00
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
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-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117485840
5-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid
CID 117470586
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 117425961) is 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc3c(c(F)c2O)OCO3)C1.
What is the InChIKey of 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is QXGZQWGZGPGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-9-10(15)6(2-8-11(9)19-4-18-8)7-1-5(3-14-7)12(16)17/h2,5,7,14-15H,1,3-4H2,(H,16,17).
What are the key properties of 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.23 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117425961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).