4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid

C13H15NO4 — CID 175428509

IUPAC4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=CC1C(CO)CCN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c15-7-10-5-6-14(12(10)8-16)11-3-1-9(2-4-11)13(17)18/h1-4,8,10,12,15H,5-7H2,(H,17,18)
InChIKeyLCOARPZIYPODEZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.77
Rot. Bonds4

About 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid

4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 175428509) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID175428509
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=CC1C(CO)CCN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c15-7-10-5-6-14(12(10)8-16)11-3-1-9(2-4-11)13(17)18/h1-4,8,10,12,15H,5-7H2,(H,17,18)
InChIKeyLCOARPZIYPODEZ-UHFFFAOYSA-N
XLogP0.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-(4-ethylphenyl)-2-methylpyrrolidin-3-yl]methanol
CID 117021981
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781685
[1-(4-fluorophenyl)-2-methylpyrrolidin-3-yl]methanol
CID 117021991
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
CID 71005818
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933

Frequently Asked Questions

What is the IUPAC name of 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid (CID 175428509) is 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid is O=CC1C(CO)CCN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is LCOARPZIYPODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-7-10-5-6-14(12(10)8-16)11-3-1-9(2-4-11)13(17)18/h1-4,8,10,12,15H,5-7H2,(H,17,18).
What are the key properties of 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid?
4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-formyl-3-(hydroxymethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 175428509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).