(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H20NO4S+ — CID 56606164

IUPAC(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9-,13?/m1/s1
InChIKeyKPNJXQPMNYZAKV-XQVHRTOBSA-O
MW274.36 g/mol
LogP2.11
Rot. Bonds3

About (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56606164) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56606164
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9-,13?/m1/s1
InChIKeyKPNJXQPMNYZAKV-XQVHRTOBSA-O
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56606164) is (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KPNJXQPMNYZAKV-XQVHRTOBSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9-,13?/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56606164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).