5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid

C13H16ClNO3 — CID 117427410

IUPAC5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C13H16ClNO3/c1-6-3-9(14)7(2)11(12(6)16)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyVFECJIAXXRVBQB-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.40
Rot. Bonds2

About 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid

5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117427410) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117427410
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C)c(C2CC(C(=O)O)CN2)c1O
InChIInChI=1S/C13H16ClNO3/c1-6-3-9(14)7(2)11(12(6)16)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyVFECJIAXXRVBQB-UHFFFAOYSA-N
XLogP2.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.40
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-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117392326
5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117029
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
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-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117464368

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117427410) is 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(Cl)c(C)c(C2CC(C(=O)O)CN2)c1O.
What is the InChIKey of 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VFECJIAXXRVBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-6-3-9(14)7(2)11(12(6)16)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117427410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).