(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid

C17H23NO8S — CID 15689866

IUPAC(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](CCO)[C@H]1C(=O)O
InChIInChI=1S/C17H23NO8S/c1-3-25-17(22)18-10-14(13(8-9-19)15(18)16(20)21)26-27(23,24)12-6-4-11(2)5-7-12/h4-7,13-15,19H,3,8-10H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyCSUPYGMHMTYPFP-KKUMJFAQSA-N
MW401.44 g/mol
LogP0.99
Rot. Bonds7

About (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid

(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid (PubChem CID 15689866) has the molecular formula C17H23NO8S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid
PubChem CID15689866
Molecular FormulaC17H23NO8S
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](CCO)[C@H]1C(=O)O
InChIInChI=1S/C17H23NO8S/c1-3-25-17(22)18-10-14(13(8-9-19)15(18)16(20)21)26-27(23,24)12-6-4-11(2)5-7-12/h4-7,13-15,19H,3,8-10H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyCSUPYGMHMTYPFP-KKUMJFAQSA-N
XLogP0.99
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-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 (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid (CID 15689866) is (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid is CCOC(=O)N1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](CCO)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid?
The InChIKey is CSUPYGMHMTYPFP-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H23NO8S/c1-3-25-17(22)18-10-14(13(8-9-19)15(18)16(20)21)26-27(23,24)12-6-4-11(2)5-7-12/h4-7,13-15,19H,3,8-10H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid?
(2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-ethoxycarbonyl-3-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).