(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H22NO4S+ — CID 57230273

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S/c1-4-11(8-19-10(3)15)12(16)14(13(17)18)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyNRMFIKMJDRRTQJ-FDMSEYEVSA-O
MW288.39 g/mol
LogP2.50
Rot. Bonds4

About (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57230273) has the molecular formula C13H22NO4S+ and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57230273
Molecular FormulaC13H22NO4S+
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H21NO4S/c1-4-11(8-19-10(3)15)12(16)14(13(17)18)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyNRMFIKMJDRRTQJ-FDMSEYEVSA-O
XLogP2.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57230273) is (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is NRMFIKMJDRRTQJ-FDMSEYEVSA-O. The full InChI is InChI=1S/C13H21NO4S/c1-4-11(8-19-10(3)15)12(16)14(13(17)18)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57230273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).