(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid

C12H15NO6S — CID 67602608

IUPAC(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(O)[C@@](C(=O)O)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO6S/c1-19-9-7-12(11(14)15,13(16)8-9)20(17,18)10-5-3-2-4-6-10/h2-6,9,16H,7-8H2,1H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyGTEMCMFWJKCXKX-BXKDBHETSA-N
MW301.32 g/mol
LogP0.35
Rot. Bonds4

About (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid

(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 67602608) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID67602608
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(O)[C@@](C(=O)O)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO6S/c1-19-9-7-12(11(14)15,13(16)8-9)20(17,18)10-5-3-2-4-6-10/h2-6,9,16H,7-8H2,1H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyGTEMCMFWJKCXKX-BXKDBHETSA-N
XLogP0.35
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid (CID 67602608) is (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1CN(O)[C@@](C(=O)O)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is GTEMCMFWJKCXKX-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-19-9-7-12(11(14)15,13(16)8-9)20(17,18)10-5-3-2-4-6-10/h2-6,9,16H,7-8H2,1H3,(H,14,15)/t9-,12-/m1/s1.
What are the key properties of (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid?
(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67602608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).