5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid

C12H14FNO3 — CID 112693405

IUPAC5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)N2)cc1F
InChIInChI=1S/C12H14FNO3/c1-17-11-5-2-7(6-8(11)13)9-3-4-10(14-9)12(15)16/h2,5-6,9-10,14H,3-4H2,1H3,(H,15,16)
InChIKeyXLUIQBFWZAVHJE-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.71
Rot. Bonds3

About 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid

5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 112693405) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID112693405
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)N2)cc1F
InChIInChI=1S/C12H14FNO3/c1-17-11-5-2-7(6-8(11)13)9-3-4-10(14-9)12(15)16/h2,5-6,9-10,14H,3-4H2,1H3,(H,15,16)
InChIKeyXLUIQBFWZAVHJE-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 112693405) is 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2CCC(C(=O)O)N2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XLUIQBFWZAVHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-17-11-5-2-7(6-8(11)13)9-3-4-10(14-9)12(15)16/h2,5-6,9-10,14H,3-4H2,1H3,(H,15,16).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112693405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).