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

C12H20NO3S+ — CID 57188886

IUPAC(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1C(S)C1(C)C
InChIInChI=1S/C12H19NO3S/c1-7-5-4-6-13(7,11(15)16)10(14)8-9(17)12(8,2)3/h7-9H,4-6H2,1-3H3,(H-,15,16,17)/p+1/t7-,8?,9?,13?/m1/s1
InChIKeyYAYYLEMDHBUCMK-GTMZGNSSSA-O
MW258.36 g/mol
LogP2.14
Rot. Bonds1

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

(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57188886) has the molecular formula C12H20NO3S+ and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57188886
Molecular FormulaC12H20NO3S+
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Name(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1C(S)C1(C)C
InChIInChI=1S/C12H19NO3S/c1-7-5-4-6-13(7,11(15)16)10(14)8-9(17)12(8,2)3/h7-9H,4-6H2,1-3H3,(H-,15,16,17)/p+1/t7-,8?,9?,13?/m1/s1
InChIKeyYAYYLEMDHBUCMK-GTMZGNSSSA-O
XLogP2.14
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.14
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)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57188886) is (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1C(S)C1(C)C.
What is the InChIKey of (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YAYYLEMDHBUCMK-GTMZGNSSSA-O. The full InChI is InChI=1S/C12H19NO3S/c1-7-5-4-6-13(7,11(15)16)10(14)8-9(17)12(8,2)3/h7-9H,4-6H2,1-3H3,(H-,15,16,17)/p+1/t7-,8?,9?,13?/m1/s1.
What are the key properties of (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57188886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).