methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate

C12H15NO5S — CID 18445902

IUPACmethyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-18-12(15)11-7-9(14)8-13(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyKATQZGNGQJYXSJ-KOLCDFICSA-N
MW285.32 g/mol
LogP-0.02
Rot. Bonds3

About methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 18445902) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID18445902
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-18-12(15)11-7-9(14)8-13(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyKATQZGNGQJYXSJ-KOLCDFICSA-N
XLogP-0.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 18445902) is methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KATQZGNGQJYXSJ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-18-12(15)11-7-9(14)8-13(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 18445902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).