(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H16NO4+ — CID 87640838

IUPAC(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@@H](O)C[N+]1(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-7-11(15)8-14(9,13(17)18)12(16)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/p+1/t9?,11-,14?/m1/s1
InChIKeyVOAJAVCEAWFGRX-GOSTWBGLSA-O
MW250.27 g/mol
LogP1.47
Rot. Bonds1

About (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 87640838) has the molecular formula C13H16NO4+ and a molecular weight of 250.27 g/mol. Its IUPAC name is (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID87640838
Molecular FormulaC13H16NO4+
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@@H](O)C[N+]1(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-7-11(15)8-14(9,13(17)18)12(16)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/p+1/t9?,11-,14?/m1/s1
InChIKeyVOAJAVCEAWFGRX-GOSTWBGLSA-O
XLogP1.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 87640838) is (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC1C[C@@H](O)C[N+]1(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VOAJAVCEAWFGRX-GOSTWBGLSA-O. The full InChI is InChI=1S/C13H15NO4/c1-9-7-11(15)8-14(9,13(17)18)12(16)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/p+1/t9?,11-,14?/m1/s1.
What are the key properties of (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87640838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).