(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid

C13H21NO3S — CID 88769801

IUPAC(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(CC(C)=O)C(=S)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-3-5-10(8-9(2)15)12(18)14-7-4-6-11(14)13(16)17/h10-11H,3-8H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQSXLFOFTRQKFEY-DTIOYNMSSA-N
MW271.38 g/mol
LogP2.26
Rot. Bonds6

About (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid (PubChem CID 88769801) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid
PubChem CID88769801
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(CC(C)=O)C(=S)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-3-5-10(8-9(2)15)12(18)14-7-4-6-11(14)13(16)17/h10-11H,3-8H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQSXLFOFTRQKFEY-DTIOYNMSSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid
CID 88769616
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 162101166
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid (CID 88769801) is (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid is CCCC(CC(C)=O)C(=S)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QSXLFOFTRQKFEY-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-5-10(8-9(2)15)12(18)14-7-4-6-11(14)13(16)17/h10-11H,3-8H2,1-2H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-oxo-2-propylpentanethioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88769801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).