[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate

C18H28N2O6S — CID 88970003

IUPAC[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCOCC(=O)NC2CC(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C18H28N2O6S/c1-13-6-8-14(9-7-13)27(23,24)26-12-25-11-16(21)19-15-10-17(2,3)20(22)18(15,4)5/h6-9,15,22H,10-12H2,1-5H3,(H,19,21)
InChIKeyYCTMJCCGXOGXCJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.81
Rot. Bonds7

About [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate

[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate (PubChem CID 88970003) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate
PubChem CID88970003
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCOCC(=O)NC2CC(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C18H28N2O6S/c1-13-6-8-14(9-7-13)27(23,24)26-12-25-11-16(21)19-15-10-17(2,3)20(22)18(15,4)5/h6-9,15,22H,10-12H2,1-5H3,(H,19,21)
InChIKeyYCTMJCCGXOGXCJ-UHFFFAOYSA-N
XLogP1.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
CID 89268299
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24526325
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852

Frequently Asked Questions

What is the IUPAC name of [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate (CID 88970003) is [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCOCC(=O)NC2CC(C)(C)N(O)C2(C)C)cc1.
What is the InChIKey of [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate?
The InChIKey is YCTMJCCGXOGXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-13-6-8-14(9-7-13)27(23,24)26-12-25-11-16(21)19-15-10-17(2,3)20(22)18(15,4)5/h6-9,15,22H,10-12H2,1-5H3,(H,19,21).
What are the key properties of [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate?
[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate has a molecular weight of 400.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)amino]-2-oxoethoxy]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88970003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).