methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate

C13H17NO7S2 — CID 58825077

IUPACmethyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO7S2/c1-20-13(15)12-8-10(21-22(2,16)17)9-14(12)23(18,19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyFJLFUVJPVRWTDL-JQWIXIFHSA-N
MW363.41 g/mol
LogP-0.03
Rot. Bonds5

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

methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate (PubChem CID 58825077) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate
PubChem CID58825077
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Namemethyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO7S2/c1-20-13(15)12-8-10(21-22(2,16)17)9-14(12)23(18,19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyFJLFUVJPVRWTDL-JQWIXIFHSA-N
XLogP-0.03
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate (CID 58825077) is methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is FJLFUVJPVRWTDL-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17NO7S2/c1-20-13(15)12-8-10(21-22(2,16)17)9-14(12)23(18,19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).