2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid

C12H14N2O3 — CID 96597128

About 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid

2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid (PubChem CID 96597128) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
• PubChem CID: 96597128
• Molecular Formula: C12H14N2O3
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.10
• IUPAC Name: 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
• SMILES: CN1C(=O)C[C@H](CC(=O)O)[C@H]1c1cccnc1
• InChI: InChI=1S/C12H14N2O3/c1-14-10(15)5-9(6-11(16)17)12(14)8-3-2-4-13-7-8/h2-4,7,9,12H,5-6H2,1H3,(H,16,17)/t9-,12-/m1/s1
• InChIKey: PPMALPOTJRAKCV-BXKDBHETSA-N
• XLogP: 1.08
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.25
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid (CID 96597128) is 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid is CN1C(=O)C[C@H](CC(=O)O)[C@H]1c1cccnc1.

What is the InChIKey of 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid?

The InChIKey is PPMALPOTJRAKCV-BXKDBHETSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-10(15)5-9(6-11(16)17)12(14)8-3-2-4-13-7-8/h2-4,7,9,12H,5-6H2,1H3,(H,16,17)/t9-,12-/m1/s1.

What are the key properties of 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid?

2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid has a molecular weight of 234.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 96597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).