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

C16H23NO7S — CID 67603207

IUPACmethyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate
SMILESCCOCON1C[C@H](OC)C[C@]1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO7S/c1-4-23-12-24-17-11-13(21-2)10-16(17,15(18)22-3)25(19,20)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1
InChIKeyGERXSFYZXDXKGR-CZUORRHYSA-N
MW373.43 g/mol
LogP0.98
Rot. Bonds8

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

methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 67603207) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate
PubChem CID67603207
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Namemethyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate
SMILESCCOCON1C[C@H](OC)C[C@]1(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO7S/c1-4-23-12-24-17-11-13(21-2)10-16(17,15(18)22-3)25(19,20)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1
InChIKeyGERXSFYZXDXKGR-CZUORRHYSA-N
XLogP0.98
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate (CID 67603207) is methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate is CCOCON1C[C@H](OC)C[C@]1(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is GERXSFYZXDXKGR-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-4-23-12-24-17-11-13(21-2)10-16(17,15(18)22-3)25(19,20)14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate?
methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67603207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).