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

C12H14ClNO3 — CID 117392326

IUPAC5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)ccc(O)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H14ClNO3/c1-6-8(13)2-3-10(15)11(6)9-4-7(5-14-9)12(16)17/h2-3,7,9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyOFFJMNAKWNWDTP-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.09
Rot. Bonds2

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

5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117392326) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117392326
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)ccc(O)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H14ClNO3/c1-6-8(13)2-3-10(15)11(6)9-4-7(5-14-9)12(16)17/h2-3,7,9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyOFFJMNAKWNWDTP-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.09
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-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid
CID 117471138
5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117486094
5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117029
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117027
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117392326) is 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1c(Cl)ccc(O)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OFFJMNAKWNWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-6-8(13)2-3-10(15)11(6)9-4-7(5-14-9)12(16)17/h2-3,7,9,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117392326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).