(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H13NO4 — CID 14750322

IUPAC(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyYLJPKSKTKJEACX-ZJUUUORDSA-N
MW235.24 g/mol
LogP0.35
Rot. Bonds2

About (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 14750322) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID14750322
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyYLJPKSKTKJEACX-ZJUUUORDSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 14750322) is (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YLJPKSKTKJEACX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).