tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C12H23NO8S2 — CID 86629965

IUPACtert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H23NO8S2/c1-12(2,3)20-11(14)13-7-10(21-23(5,17)18)6-9(13)8-19-22(4,15)16/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyDFSNHEWREAAHBX-ZJUUUORDSA-N
MW373.45 g/mol
LogP0.32
Rot. Bonds5

About tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86629965) has the molecular formula C12H23NO8S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID86629965
Molecular FormulaC12H23NO8S2
Molecular Weight373.45 g/mol
Exact Mass373.09
IUPAC Nametert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H23NO8S2/c1-12(2,3)20-11(14)13-7-10(21-23(5,17)18)6-9(13)8-19-22(4,15)16/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyDFSNHEWREAAHBX-ZJUUUORDSA-N
XLogP0.32
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 86629965) is tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@@H]1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DFSNHEWREAAHBX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO8S2/c1-12(2,3)20-11(14)13-7-10(21-23(5,17)18)6-9(13)8-19-22(4,15)16/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86629965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).