(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid

C12H19NO5S2 — CID 54763608

IUPAC(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(C)C(=O)N[C@@](CO)(C(=O)O)[C@]1(O)C1SCCCS1
InChIInChI=1S/C12H19NO5S2/c1-10(2)7(15)13-11(6-14,8(16)17)12(10,18)9-19-4-3-5-20-9/h9,14,18H,3-6H2,1-2H3,(H,13,15)(H,16,17)/t11-,12-/m0/s1
InChIKeyJDZYPCDVBDEGLL-RYUDHWBXSA-N
MW321.42 g/mol
LogP-0.11
Rot. Bonds3

About (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 54763608) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID54763608
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(C)C(=O)N[C@@](CO)(C(=O)O)[C@]1(O)C1SCCCS1
InChIInChI=1S/C12H19NO5S2/c1-10(2)7(15)13-11(6-14,8(16)17)12(10,18)9-19-4-3-5-20-9/h9,14,18H,3-6H2,1-2H3,(H,13,15)(H,16,17)/t11-,12-/m0/s1
InChIKeyJDZYPCDVBDEGLL-RYUDHWBXSA-N
XLogP-0.11
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid (CID 54763608) is (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid is CC1(C)C(=O)N[C@@](CO)(C(=O)O)[C@]1(O)C1SCCCS1.
What is the InChIKey of (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JDZYPCDVBDEGLL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-10(2)7(15)13-11(6-14,8(16)17)12(10,18)9-19-4-3-5-20-9/h9,14,18H,3-6H2,1-2H3,(H,13,15)(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1,3-dithian-2-yl)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54763608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).