5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C12H14FNO4 — CID 117390683

IUPAC5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(F)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C12H14FNO4/c1-18-9-3-2-7(13)10(11(9)15)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyAMGOTRYGXCPWKQ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.28
Rot. Bonds3

About 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117390683) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117390683
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(F)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C12H14FNO4/c1-18-9-3-2-7(13)10(11(9)15)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyAMGOTRYGXCPWKQ-UHFFFAOYSA-N
XLogP1.28
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117390683) is 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(F)c(C2CC(C(=O)O)CN2)c1O.
What is the InChIKey of 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AMGOTRYGXCPWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-18-9-3-2-7(13)10(11(9)15)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117390683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).