2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid

C13H14FNO3 — CID 87973795

IUPAC2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1C(C=O)CCN1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-10(14)2-3-11(8)12-9(7-16)4-5-15(12)13(17)18/h2-3,6-7,9,12H,4-5H2,1H3,(H,17,18)
InChIKeyAHIODFIMRMIAEO-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.37
Rot. Bonds2

About 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid

2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid (PubChem CID 87973795) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
PubChem CID87973795
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1C(C=O)CCN1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-10(14)2-3-11(8)12-9(7-16)4-5-15(12)13(17)18/h2-3,6-7,9,12H,4-5H2,1H3,(H,17,18)
InChIKeyAHIODFIMRMIAEO-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid (CID 87973795) is 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid is Cc1cc(F)ccc1C1C(C=O)CCN1C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid?
The InChIKey is AHIODFIMRMIAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-6-10(14)2-3-11(8)12-9(7-16)4-5-15(12)13(17)18/h2-3,6-7,9,12H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid?
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87973795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).