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

C13H14FNO5 — CID 117455174

IUPAC5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C2CC(C(=O)O)CN2)cc2c(c1F)OCO2
InChIInChI=1S/C13H14FNO5/c1-18-11-7(8-2-6(4-15-8)13(16)17)3-9-12(10(11)14)20-5-19-9/h3,6,8,15H,2,4-5H2,1H3,(H,16,17)
InChIKeyLFDITMOVVBJYLA-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.30
Rot. Bonds3

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

5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117455174) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117455174
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C2CC(C(=O)O)CN2)cc2c(c1F)OCO2
InChIInChI=1S/C13H14FNO5/c1-18-11-7(8-2-6(4-15-8)13(16)17)3-9-12(10(11)14)20-5-19-9/h3,6,8,15H,2,4-5H2,1H3,(H,16,17)
InChIKeyLFDITMOVVBJYLA-UHFFFAOYSA-N
XLogP1.30
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117426174
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 117455174) is 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is COc1c(C2CC(C(=O)O)CN2)cc2c(c1F)OCO2.
What is the InChIKey of 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is LFDITMOVVBJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-18-11-7(8-2-6(4-15-8)13(16)17)3-9-12(10(11)14)20-5-19-9/h3,6,8,15H,2,4-5H2,1H3,(H,16,17).
What are the key properties of 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117455174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).