2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid

C13H18N2O3 — CID 114198575

IUPAC2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCC1CCN(Cc2ncccc2C(=O)O)C1CO
InChIInChI=1S/C13H18N2O3/c1-9-4-6-15(12(9)8-16)7-11-10(13(17)18)3-2-5-14-11/h2-3,5,9,12,16H,4,6-8H2,1H3,(H,17,18)
InChIKeySPGLLIBRZFFKRK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.98
Rot. Bonds4

About 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 114198575) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID114198575
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCC1CCN(Cc2ncccc2C(=O)O)C1CO
InChIInChI=1S/C13H18N2O3/c1-9-4-6-15(12(9)8-16)7-11-10(13(17)18)3-2-5-14-11/h2-3,5,9,12,16H,4,6-8H2,1H3,(H,17,18)
InChIKeySPGLLIBRZFFKRK-UHFFFAOYSA-N
XLogP0.98
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 82187666
[3-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 102788259
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 102786999
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50975136
[1-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778580
[3-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]methanol
CID 102788197
3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 107072167
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50951702
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 114198575) is 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid is CC1CCN(Cc2ncccc2C(=O)O)C1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is SPGLLIBRZFFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-6-15(12(9)8-16)7-11-10(13(17)18)3-2-5-14-11/h2-3,5,9,12,16H,4,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).