5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid

C12H15NO4 — CID 117346419

IUPAC5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1O
InChIInChI=1S/C12H15NO4/c1-6-2-11(15)8(4-10(6)14)9-3-7(5-13-9)12(16)17/h2,4,7,9,13-15H,3,5H2,1H3,(H,16,17)
InChIKeyWNUHTZLJZSRPMM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.14
Rot. Bonds2

About 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid

5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117346419) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117346419
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1O
InChIInChI=1S/C12H15NO4/c1-6-2-11(15)8(4-10(6)14)9-3-7(5-13-9)12(16)17/h2,4,7,9,13-15H,3,5H2,1H3,(H,16,17)
InChIKeyWNUHTZLJZSRPMM-UHFFFAOYSA-N
XLogP1.14
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117346419) is 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(O)c(C2CC(C(=O)O)CN2)cc1O.
What is the InChIKey of 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WNUHTZLJZSRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-2-11(15)8(4-10(6)14)9-3-7(5-13-9)12(16)17/h2,4,7,9,13-15H,3,5H2,1H3,(H,16,17).
What are the key properties of 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117346419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).