(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

C12H19N2O6S+ — CID 56993873

IUPAC(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CSC(C)=O)C1
InChIInChI=1S/C12H18N2O6S/c1-7-4-9(20-11(17)13-3)5-14(7,12(18)19)10(16)6-21-8(2)15/h7,9H,4-6H2,1-3H3,(H-,13,17,18,19)/p+1/t7-,9+,14-/m1/s1
InChIKeyWYNHVJSCMNJSBI-UKXBGOPOSA-O
MW319.36 g/mol
LogP0.80
Rot. Bonds3

About (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56993873) has the molecular formula C12H19N2O6S+ and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56993873
Molecular FormulaC12H19N2O6S+
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CSC(C)=O)C1
InChIInChI=1S/C12H18N2O6S/c1-7-4-9(20-11(17)13-3)5-14(7,12(18)19)10(16)6-21-8(2)15/h7,9H,4-6H2,1-3H3,(H-,13,17,18,19)/p+1/t7-,9+,14-/m1/s1
InChIKeyWYNHVJSCMNJSBI-UKXBGOPOSA-O
XLogP0.80
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 56993873) is (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is CNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CSC(C)=O)C1.
What is the InChIKey of (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WYNHVJSCMNJSBI-UKXBGOPOSA-O. The full InChI is InChI=1S/C12H18N2O6S/c1-7-4-9(20-11(17)13-3)5-14(7,12(18)19)10(16)6-21-8(2)15/h7,9H,4-6H2,1-3H3,(H-,13,17,18,19)/p+1/t7-,9+,14-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).