(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H20NO3S+ — CID 57111445

IUPAC(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)C(C)(C)C(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H19NO3S/c1-8-6-5-7-13(8,11(15)16)10(17)12(3,4)9(2)14/h8H,5-7H2,1-4H3/p+1/t8-,13?/m1/s1
InChIKeyFNLKTFFZDZTPCF-UOGPZTOASA-O
MW258.36 g/mol
LogP2.61
Rot. Bonds2

About (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57111445) has the molecular formula C12H20NO3S+ and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57111445
Molecular FormulaC12H20NO3S+
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Name(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)C(C)(C)C(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H19NO3S/c1-8-6-5-7-13(8,11(15)16)10(17)12(3,4)9(2)14/h8H,5-7H2,1-4H3/p+1/t8-,13?/m1/s1
InChIKeyFNLKTFFZDZTPCF-UOGPZTOASA-O
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57111445) is (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)C(C)(C)C(=S)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FNLKTFFZDZTPCF-UOGPZTOASA-O. The full InChI is InChI=1S/C12H19NO3S/c1-8-6-5-7-13(8,11(15)16)10(17)12(3,4)9(2)14/h8H,5-7H2,1-4H3/p+1/t8-,13?/m1/s1.
What are the key properties of (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,2-dimethyl-3-oxobutanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57111445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).