(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid

C11H18NO3S+ — CID 57189101

IUPAC(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)CCC(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C11H17NO3S/c1-8-4-3-7-12(8,11(14)15)10(16)6-5-9(2)13/h8H,3-7H2,1-2H3/p+1/t8-,12?/m1/s1
InChIKeyUVOMHEMWZCNYAV-SZSXPDSJSA-O
MW244.34 g/mol
LogP2.36
Rot. Bonds3

About (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57189101) has the molecular formula C11H18NO3S+ and a molecular weight of 244.34 g/mol. Its IUPAC name is (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57189101
Molecular FormulaC11H18NO3S+
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Name(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)CCC(=S)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C11H17NO3S/c1-8-4-3-7-12(8,11(14)15)10(16)6-5-9(2)13/h8H,3-7H2,1-2H3/p+1/t8-,12?/m1/s1
InChIKeyUVOMHEMWZCNYAV-SZSXPDSJSA-O
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57189101) is (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid is CC(=O)CCC(=S)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UVOMHEMWZCNYAV-SZSXPDSJSA-O. The full InChI is InChI=1S/C11H17NO3S/c1-8-4-3-7-12(8,11(14)15)10(16)6-5-9(2)13/h8H,3-7H2,1-2H3/p+1/t8-,12?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(4-oxopentanethioyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57189101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).