5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

C14H19NO3 — CID 117117029

IUPAC5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C2CC(C(=O)O)CN2)c(O)c1C
InChIInChI=1S/C14H19NO3/c1-7-4-8(2)12(13(16)9(7)3)11-5-10(6-15-11)14(17)18/h4,10-11,15-16H,5-6H2,1-3H3,(H,17,18)
InChIKeyJWPMWZSDTBSPJX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.05
Rot. Bonds2

About 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117117029) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117117029
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C2CC(C(=O)O)CN2)c(O)c1C
InChIInChI=1S/C14H19NO3/c1-7-4-8(2)12(13(16)9(7)3)11-5-10(6-15-11)14(17)18/h4,10-11,15-16H,5-6H2,1-3H3,(H,17,18)
InChIKeyJWPMWZSDTBSPJX-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.05
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-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117427410
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117456035
5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117027
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 117498724
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117392326
5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117486094
5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 117488531
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117117029) is 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)c(C2CC(C(=O)O)CN2)c(O)c1C.
What is the InChIKey of 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JWPMWZSDTBSPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-7-4-8(2)12(13(16)9(7)3)11-5-10(6-15-11)14(17)18/h4,10-11,15-16H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).