(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid

C13H22NO3S+ — CID 57066384

IUPAC(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCCC1S
InChIInChI=1S/C13H21NO3S/c1-9-5-4-8-14(9,13(16)17)12(15)10-6-2-3-7-11(10)18/h9-11H,2-8H2,1H3,(H-,16,17,18)/p+1/t9-,10?,11?,14?/m1/s1
InChIKeyWMKARFXXZLCYAG-NJQQVTKISA-O
MW272.39 g/mol
LogP2.68
Rot. Bonds1

About (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57066384) has the molecular formula C13H22NO3S+ and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57066384
Molecular FormulaC13H22NO3S+
Molecular Weight272.39 g/mol
Exact Mass272.13
IUPAC Name(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCCC1S
InChIInChI=1S/C13H21NO3S/c1-9-5-4-8-14(9,13(16)17)12(15)10-6-2-3-7-11(10)18/h9-11H,2-8H2,1H3,(H-,16,17,18)/p+1/t9-,10?,11?,14?/m1/s1
InChIKeyWMKARFXXZLCYAG-NJQQVTKISA-O
XLogP2.68
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.68
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 (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57066384) is (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCCC1S.
What is the InChIKey of (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WMKARFXXZLCYAG-NJQQVTKISA-O. The full InChI is InChI=1S/C13H21NO3S/c1-9-5-4-8-14(9,13(16)17)12(15)10-6-2-3-7-11(10)18/h9-11H,2-8H2,1H3,(H-,16,17,18)/p+1/t9-,10?,11?,14?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57066384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).