2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid

C12H15NO3 — CID 105477267

IUPAC2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid
SMILESCN1CCC(O)C1c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-7-6-10(14)11(13)8-4-2-3-5-9(8)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)
InChIKeyVKKKEASVVCHQNL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.12
Rot. Bonds2

About 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid

2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid (PubChem CID 105477267) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid
PubChem CID105477267
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid
SMILESCN1CCC(O)C1c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-7-6-10(14)11(13)8-4-2-3-5-9(8)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)
InChIKeyVKKKEASVVCHQNL-UHFFFAOYSA-N
XLogP1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyphenyl)-1-methylpyrrolidin-3-ol
CID 105446964
2-(1-methyl-2-oxoimidazolidin-4-yl)benzoic acid
CID 105475250
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
2-(3-hydroxy-6-oxopiperidin-2-yl)benzoic acid
CID 105495827
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-(1-methylpiperidine-4-carbonyl)benzoic acid
CID 116836422
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid (CID 105477267) is 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid is CN1CCC(O)C1c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid?
The InChIKey is VKKKEASVVCHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-7-6-10(14)11(13)8-4-2-3-5-9(8)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid?
2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-methylpyrrolidin-2-yl)benzoic acid is sourced from PubChem (CID 105477267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).