5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid

C13H16FNO4 — CID 117426183

IUPAC5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(C)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C13H16FNO4/c1-6-3-8(14)12(19-2)11(16)10(6)9-4-7(5-15-9)13(17)18/h3,7,9,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyQRQINHWNAPYDBX-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.58
Rot. Bonds3

About 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid

5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117426183) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117426183
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(C)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C13H16FNO4/c1-6-3-8(14)12(19-2)11(16)10(6)9-4-7(5-15-9)13(17)18/h3,7,9,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyQRQINHWNAPYDBX-UHFFFAOYSA-N
XLogP1.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.58
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-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117426183) is 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid is COc1c(F)cc(C)c(C2CC(C(=O)O)CN2)c1O.
What is the InChIKey of 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QRQINHWNAPYDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-6-3-8(14)12(19-2)11(16)10(6)9-4-7(5-15-9)13(17)18/h3,7,9,15-16H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117426183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).