5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid

C12H13F2NO3 — CID 117395835

IUPAC5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(C(F)F)cc2O)C1
InChIInChI=1S/C12H13F2NO3/c13-11(14)6-1-2-8(10(16)4-6)9-3-7(5-15-9)12(17)18/h1-2,4,7,9,11,15-16H,3,5H2,(H,17,18)
InChIKeyOZCVTSUBYZJRMT-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.07
Rot. Bonds3

About 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid

5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117395835) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117395835
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(C(F)F)cc2O)C1
InChIInChI=1S/C12H13F2NO3/c13-11(14)6-1-2-8(10(16)4-6)9-3-7(5-15-9)12(17)18/h1-2,4,7,9,11,15-16H,3,5H2,(H,17,18)
InChIKeyOZCVTSUBYZJRMT-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421187
5-(5-chloro-2-hydroxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117456036
5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
CID 117390730
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid (CID 117395835) is 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(C(F)F)cc2O)C1.
What is the InChIKey of 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OZCVTSUBYZJRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-11(14)6-1-2-8(10(16)4-6)9-3-7(5-15-9)12(17)18/h1-2,4,7,9,11,15-16H,3,5H2,(H,17,18).
What are the key properties of 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid?
5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).