(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C12H13NO4 — CID 122155387

IUPAC(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)[C@H](O)[C@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c1-13-9(7-5-3-2-4-6-7)8(12(16)17)10(14)11(13)15/h2-6,8-10,14H,1H3,(H,16,17)/t8-,9-,10-/m1/s1
InChIKeyLLYGXJLJJPUGBD-OPRDCNLKSA-N
MW235.24 g/mol
LogP0.26
Rot. Bonds2

About (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 122155387) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID122155387
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)[C@H](O)[C@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c1-13-9(7-5-3-2-4-6-7)8(12(16)17)10(14)11(13)15/h2-6,8-10,14H,1H3,(H,16,17)/t8-,9-,10-/m1/s1
InChIKeyLLYGXJLJJPUGBD-OPRDCNLKSA-N
XLogP0.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 122155387) is (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is CN1C(=O)[C@H](O)[C@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is LLYGXJLJJPUGBD-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-9(7-5-3-2-4-6-7)8(12(16)17)10(14)11(13)15/h2-6,8-10,14H,1H3,(H,16,17)/t8-,9-,10-/m1/s1.
What are the key properties of (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).