(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C17H20BrFNO4+ — CID 57042630

IUPAC(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(Br)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H19BrFNO4/c1-10-5-4-8-20(10,17(23)24)16(22)11(2)14(18)15(21)12-6-3-7-13(19)9-12/h3,6-7,9-11,14H,4-5,8H2,1-2H3/p+1/t10-,11?,14?,20?/m1/s1
InChIKeyXUUWEIKPVOFNQB-JNVDAYTRSA-O
MW401.25 g/mol
LogP3.61
Rot. Bonds4

About (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57042630) has the molecular formula C17H20BrFNO4+ and a molecular weight of 401.25 g/mol. Its IUPAC name is (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57042630
Molecular FormulaC17H20BrFNO4+
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(Br)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H19BrFNO4/c1-10-5-4-8-20(10,17(23)24)16(22)11(2)14(18)15(21)12-6-3-7-13(19)9-12/h3,6-7,9-11,14H,4-5,8H2,1-2H3/p+1/t10-,11?,14?,20?/m1/s1
InChIKeyXUUWEIKPVOFNQB-JNVDAYTRSA-O
XLogP3.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57042630) is (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(Br)C(=O)c1cccc(F)c1.
What is the InChIKey of (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XUUWEIKPVOFNQB-JNVDAYTRSA-O. The full InChI is InChI=1S/C17H19BrFNO4/c1-10-5-4-8-20(10,17(23)24)16(22)11(2)14(18)15(21)12-6-3-7-13(19)9-12/h3,6-7,9-11,14H,4-5,8H2,1-2H3/p+1/t10-,11?,14?,20?/m1/s1.
What are the key properties of (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 401.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57042630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).