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

C13H16NO3+ — CID 90115249

IUPAC(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N@@+]1(C(=O)c2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C13H15NO3/c1-14(9-5-8-11(14)13(16)17)12(15)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/p+1/t11?,14-/m1/s1
InChIKeyMVIOLZJQALCBGD-SBXXRYSUSA-O
MW234.28 g/mol
LogP1.52
Rot. Bonds2

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

(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115249) has the molecular formula C13H16NO3+ and a molecular weight of 234.28 g/mol. Its IUPAC name is (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115249
Molecular FormulaC13H16NO3+
Molecular Weight234.28 g/mol
Exact Mass234.11
IUPAC Name(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N@@+]1(C(=O)c2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C13H15NO3/c1-14(9-5-8-11(14)13(16)17)12(15)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/p+1/t11?,14-/m1/s1
InChIKeyMVIOLZJQALCBGD-SBXXRYSUSA-O
XLogP1.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid (CID 90115249) is (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid is C[N@@+]1(C(=O)c2ccccc2)CCCC1C(=O)O.
What is the InChIKey of (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is MVIOLZJQALCBGD-SBXXRYSUSA-O. The full InChI is InChI=1S/C13H15NO3/c1-14(9-5-8-11(14)13(16)17)12(15)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/p+1/t11?,14-/m1/s1.
What are the key properties of (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid?
(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).