5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO3 — CID 117342440

IUPAC5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1C
InChIInChI=1S/C13H17NO3/c1-7-3-10(12(15)4-8(7)2)11-5-9(6-14-11)13(16)17/h3-4,9,11,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyOAUGGKCCOMFBKF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds2

About 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid

5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117342440) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117342440
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1C
InChIInChI=1S/C13H17NO3/c1-7-3-10(12(15)4-8(7)2)11-5-9(6-14-11)13(16)17/h3-4,9,11,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyOAUGGKCCOMFBKF-UHFFFAOYSA-N
XLogP1.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117342440) is 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(O)c(C2CC(C(=O)O)CN2)cc1C.
What is the InChIKey of 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OAUGGKCCOMFBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-3-10(12(15)4-8(7)2)11-5-9(6-14-11)13(16)17/h3-4,9,11,14-15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117342440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).