(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid

C13H15NO4 — CID 26202186

IUPAC(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c15-12(16)10-6-7-11(13(17)18)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)/t10-,11+
InChIKeyQREMUNONTQIPQO-PHIMTYICSA-N
MW249.27 g/mol
LogP1.19
Rot. Bonds4

About (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid

(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid (PubChem CID 26202186) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid
PubChem CID26202186
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c15-12(16)10-6-7-11(13(17)18)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)/t10-,11+
InChIKeyQREMUNONTQIPQO-PHIMTYICSA-N
XLogP1.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid?
The IUPAC name of (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid (CID 26202186) is (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid.
What is the SMILES notation for (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid?
The canonical SMILES for (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid?
The InChIKey is QREMUNONTQIPQO-PHIMTYICSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(13(17)18)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)/t10-,11+.
What are the key properties of (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid?
(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid is sourced from PubChem (CID 26202186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).