2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid

C12H15NO3 — CID 66519490

IUPAC2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)c(O)c1[C@H]1CCCN1
InChIInChI=1S/C12H15NO3/c1-7-4-5-8(12(15)16)11(14)10(7)9-3-2-6-13-9/h4-5,9,13-14H,2-3,6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyUSWKHYUCVQUVGV-SECBINFHSA-N
MW221.26 g/mol
LogP1.82
Rot. Bonds2

About 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid

2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid (PubChem CID 66519490) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid
PubChem CID66519490
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)c(O)c1[C@H]1CCCN1
InChIInChI=1S/C12H15NO3/c1-7-4-5-8(12(15)16)11(14)10(7)9-3-2-6-13-9/h4-5,9,13-14H,2-3,6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyUSWKHYUCVQUVGV-SECBINFHSA-N
XLogP1.82
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.82
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

3,6-dimethyl-2-[(2S)-pyrrolidin-2-yl]phenol
CID 96751347
6-methyl-3-propan-2-yl-2-pyrrolidin-2-ylphenol
CID 84684983
6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
3-chloro-4-methyl-2-pyrrolidin-2-ylphenol
CID 84782064
2-[(2R)-azetidin-2-yl]-4-bromo-3-hydroxybenzoic acid
CID 131498459
(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 175936464
4-fluoro-2-pyrrolidin-2-ylbenzoic acid
CID 66690944
(2R)-2-(2,6-difluoro-3-methylphenyl)pyrrolidine
CID 66518496
3-fluoro-2-hydroxy-5-pyrrolidin-2-ylbenzoic acid
CID 117322920
(2R)-2-(2,6-dimethylphenyl)piperidine;hydrochloride
CID 171195444
2-(2,6-difluoro-3-methylphenyl)pyrrolidine;hydrochloride
CID 138040825
2,3,5-trimethyl-4-pyrrolidin-2-ylphenol
CID 117116773

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid (CID 66519490) is 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid is Cc1ccc(C(=O)O)c(O)c1[C@H]1CCCN1.
What is the InChIKey of 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid?
The InChIKey is USWKHYUCVQUVGV-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-4-5-8(12(15)16)11(14)10(7)9-3-2-6-13-9/h4-5,9,13-14H,2-3,6H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid?
2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-3-[(2R)-pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 66519490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).