tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C17H35NO6S2 — CID 144936829

IUPACtert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(C)(C)C(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C17H35NO6S2/c1-16(2,3)23-15(19)18-11-14(24-25(7,8)17(4,5)6)10-13(18)12-22-26(9,20)21/h13-14H,10-12H2,1-9H3
InChIKeyACWMKUVAKDCJSM-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 144936829) has the molecular formula C17H35NO6S2 and a molecular weight of 413.60 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID144936829
Molecular FormulaC17H35NO6S2
Molecular Weight413.60 g/mol
Exact Mass413.19
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(C)(C)C(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C17H35NO6S2/c1-16(2,3)23-15(19)18-11-14(24-25(7,8)17(4,5)6)10-13(18)12-22-26(9,20)21/h13-14H,10-12H2,1-9H3
InChIKeyACWMKUVAKDCJSM-UHFFFAOYSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 155904410
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
(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
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 144936829) is tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OS(C)(C)C(C)(C)C)CC1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ACWMKUVAKDCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO6S2/c1-16(2,3)23-15(19)18-11-14(24-25(7,8)17(4,5)6)10-13(18)12-22-26(9,20)21/h13-14H,10-12H2,1-9H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144936829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).