methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate

C20H31NO6S — CID 10873390

IUPACmethyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
SMILESCOC(=O)C(C)O[15N]1C(C)(C)CC(OS(=O)(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C20H31NO6S/c1-14-8-10-17(11-9-14)28(23,24)27-16-12-19(3,4)21(20(5,6)13-16)26-15(2)18(22)25-7/h8-11,15-16H,12-13H2,1-7H3/i21+1
InChIKeyYFYQCQVUKJHDFK-ODHDQMIASA-N
MW414.53 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate

methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate (PubChem CID 10873390) has the molecular formula C20H31NO6S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
PubChem CID10873390
Molecular FormulaC20H31NO6S
Molecular Weight414.53 g/mol
Exact Mass414.18
IUPAC Namemethyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
SMILESCOC(=O)C(C)O[15N]1C(C)(C)CC(OS(=O)(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C20H31NO6S/c1-14-8-10-17(11-9-14)28(23,24)27-16-12-19(3,4)21(20(5,6)13-16)26-15(2)18(22)25-7/h8-11,15-16H,12-13H2,1-7H3/i21+1
InChIKeyYFYQCQVUKJHDFK-ODHDQMIASA-N
XLogP3.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.22
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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Related Compounds

6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate?
The IUPAC name of methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate (CID 10873390) is methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate?
The canonical SMILES for methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate is COC(=O)C(C)O[15N]1C(C)(C)CC(OS(=O)(=O)c2ccc(C)cc2)CC1(C)C.
What is the InChIKey of methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate?
The InChIKey is YFYQCQVUKJHDFK-ODHDQMIASA-N. The full InChI is InChI=1S/C20H31NO6S/c1-14-8-10-17(11-9-14)28(23,24)27-16-12-19(3,4)21(20(5,6)13-16)26-15(2)18(22)25-7/h8-11,15-16H,12-13H2,1-7H3/i21+1.
What are the key properties of methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate?
methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate has a molecular weight of 414.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate is sourced from PubChem (CID 10873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).