(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H18NO3S+ — CID 57128292

IUPAC(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@+]1(C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11(10(13)14)5-3-4-8(11)2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7?,8-,11-/m0/s1
InChIKeyUGMBUQXTGFKWGV-ZEMFGHSESA-O
MW232.32 g/mol
LogP1.76
Rot. Bonds2

About (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57128292) has the molecular formula C10H18NO3S+ and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57128292
Molecular FormulaC10H18NO3S+
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC Name(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@+]1(C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11(10(13)14)5-3-4-8(11)2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7?,8-,11-/m0/s1
InChIKeyUGMBUQXTGFKWGV-ZEMFGHSESA-O
XLogP1.76
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57128292) is (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@+]1(C(=O)O)CCC[C@@H]1C.
What is the InChIKey of (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UGMBUQXTGFKWGV-ZEMFGHSESA-O. The full InChI is InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11(10(13)14)5-3-4-8(11)2/h7-8H,3-6H2,1-2H3,(H-,13,14,15)/p+1/t7?,8-,11-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 232.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).