methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate

C13H17NO6S — CID 142640877

IUPACmethyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@](O)(OC)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-19-12(15)14-9-13(16,20-2)8-11(14)21(17,18)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyVQRONOCVKWRCPU-DGCLKSJQSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds3

About methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate

methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate (PubChem CID 142640877) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate
PubChem CID142640877
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namemethyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@](O)(OC)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-19-12(15)14-9-13(16,20-2)8-11(14)21(17,18)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyVQRONOCVKWRCPU-DGCLKSJQSA-N
XLogP0.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate (CID 142640877) is methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate is COC(=O)N1C[C@](O)(OC)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is VQRONOCVKWRCPU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-12(15)14-9-13(16,20-2)8-11(14)21(17,18)10-6-4-3-5-7-10/h3-7,11,16H,8-9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate?
methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142640877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).