(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid

C9H12N2O4S — CID 131709071

IUPAC(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]C1([2H])C(=O)N[C@]([2H])(C(=O)N2CSC[C@H]2C(=O)O)C1([2H])[2H]
InChIInChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1/i1D2,2D2,5D
InChIKeyUUTKICFRNVKFRG-FHQFIPALSA-N
MW249.30 g/mol
LogP-0.75
Rot. Bonds2

About (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 131709071) has the molecular formula C9H12N2O4S and a molecular weight of 249.30 g/mol. Its IUPAC name is (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID131709071
Molecular FormulaC9H12N2O4S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]C1([2H])C(=O)N[C@]([2H])(C(=O)N2CSC[C@H]2C(=O)O)C1([2H])[2H]
InChIInChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1/i1D2,2D2,5D
InChIKeyUUTKICFRNVKFRG-FHQFIPALSA-N
XLogP-0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 131709071) is (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid is [2H]C1([2H])C(=O)N[C@]([2H])(C(=O)N2CSC[C@H]2C(=O)O)C1([2H])[2H].
What is the InChIKey of (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UUTKICFRNVKFRG-FHQFIPALSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1/i1D2,2D2,5D.
What are the key properties of (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2,3,3,4,4-pentadeuterio-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 131709071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).