S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C12H21N2O3S+ — CID 56621931

IUPACS-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C12H20N2O3S/c1-8(7-18-10(3)15)11(16)14(12(13)17)6-4-5-9(14)2/h8-9H,4-7H2,1-3H3,(H-,13,17)/p+1/t8?,9-,14?/m1/s1
InChIKeyGDRRZIYDGRJXOA-ZYTOWTHASA-O
MW273.38 g/mol
LogP1.51
Rot. Bonds3

About S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 56621931) has the molecular formula C12H21N2O3S+ and a molecular weight of 273.38 g/mol. Its IUPAC name is S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID56621931
Molecular FormulaC12H21N2O3S+
Molecular Weight273.38 g/mol
Exact Mass273.13
IUPAC NameS-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C12H20N2O3S/c1-8(7-18-10(3)15)11(16)14(12(13)17)6-4-5-9(14)2/h8-9H,4-7H2,1-3H3,(H-,13,17)/p+1/t8?,9-,14?/m1/s1
InChIKeyGDRRZIYDGRJXOA-ZYTOWTHASA-O
XLogP1.51
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.51
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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Related Compounds

S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 102211450
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
CID 56610616
(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
CID 56990027
S-[(2S)-2-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl] (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 141864071
S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate
CID 143167453
S-[2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate
CID 143298004

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 56621931) is S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)[N+]1(C(N)=O)CCC[C@H]1C.
What is the InChIKey of S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is GDRRZIYDGRJXOA-ZYTOWTHASA-O. The full InChI is InChI=1S/C12H20N2O3S/c1-8(7-18-10(3)15)11(16)14(12(13)17)6-4-5-9(14)2/h8-9H,4-7H2,1-3H3,(H-,13,17)/p+1/t8?,9-,14?/m1/s1.
What are the key properties of S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 273.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 56621931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).