(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid

C9H15NO3S — CID 134325313

IUPAC(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)SCC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(11)14-6-4-8-3-2-5-10(8)9(12)13/h8H,2-6H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyJVGSFMQRGQSZAG-QMMMGPOBSA-N
MW217.29 g/mol
LogP1.80
Rot. Bonds3

About (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid

(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid (PubChem CID 134325313) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid
PubChem CID134325313
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)SCC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(11)14-6-4-8-3-2-5-10(8)9(12)13/h8H,2-6H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyJVGSFMQRGQSZAG-QMMMGPOBSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid (CID 134325313) is (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid is CC(=O)SCC[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JVGSFMQRGQSZAG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(11)14-6-4-8-3-2-5-10(8)9(12)13/h8H,2-6H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid?
(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134325313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).