2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid

C12H16N2O3 — CID 129497483

IUPAC2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncccc2C(=O)O)C[C@H]1CO
InChIInChI=1S/C12H16N2O3/c1-8-5-14(6-9(8)7-15)11-10(12(16)17)3-2-4-13-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyMSWHJILTYYLWQZ-IUCAKERBSA-N
MW236.27 g/mol
LogP0.84
Rot. Bonds3

About 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 129497483) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID129497483
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncccc2C(=O)O)C[C@H]1CO
InChIInChI=1S/C12H16N2O3/c1-8-5-14(6-9(8)7-15)11-10(12(16)17)3-2-4-13-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyMSWHJILTYYLWQZ-IUCAKERBSA-N
XLogP0.84
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 129497483) is 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid is C[C@H]1CN(c2ncccc2C(=O)O)C[C@H]1CO.
What is the InChIKey of 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MSWHJILTYYLWQZ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-5-14(6-9(8)7-15)11-10(12(16)17)3-2-4-13-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129497483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).