(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H19N2O4S+ — CID 57172839

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H18N2O4S/c1-9-4-3-7-15(9,13(18)19)12(17)11(5-6-14)8-20-10(2)16/h9,11H,3-5,7-8H2,1-2H3/p+1/t9-,11?,15?/m1/s1
InChIKeyWENXBRILGOHQMZ-IWPPJYEWSA-O
MW299.37 g/mol
LogP2.00
Rot. Bonds4

About (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57172839) has the molecular formula C13H19N2O4S+ and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57172839
Molecular FormulaC13H19N2O4S+
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C13H18N2O4S/c1-9-4-3-7-15(9,13(18)19)12(17)11(5-6-14)8-20-10(2)16/h9,11H,3-5,7-8H2,1-2H3/p+1/t9-,11?,15?/m1/s1
InChIKeyWENXBRILGOHQMZ-IWPPJYEWSA-O
XLogP2.00
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57172839) is (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WENXBRILGOHQMZ-IWPPJYEWSA-O. The full InChI is InChI=1S/C13H18N2O4S/c1-9-4-3-7-15(9,13(18)19)12(17)11(5-6-14)8-20-10(2)16/h9,11H,3-5,7-8H2,1-2H3/p+1/t9-,11?,15?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57172839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).