[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate

C20H29NO4S — CID 178016239

IUPAC[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)CCN(C2COC2)CC3)cc1
InChIInChI=1S/C20H29NO4S/c1-16-2-4-19(5-3-16)26(22,23)25-18-6-8-20(9-7-18)10-12-21(13-11-20)17-14-24-15-17/h2-5,17-18H,6-15H2,1H3
InChIKeySVRPAQKZETXBRJ-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.12
Rot. Bonds4

About [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate

[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 178016239) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
PubChem CID178016239
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)CCN(C2COC2)CC3)cc1
InChIInChI=1S/C20H29NO4S/c1-16-2-4-19(5-3-16)26(22,23)25-18-6-8-20(9-7-18)10-12-21(13-11-20)17-14-24-15-17/h2-5,17-18H,6-15H2,1H3
InChIKeySVRPAQKZETXBRJ-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate (CID 178016239) is [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)CCN(C2COC2)CC3)cc1.
What is the InChIKey of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is SVRPAQKZETXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-16-2-4-19(5-3-16)26(22,23)25-18-6-8-20(9-7-18)10-12-21(13-11-20)17-14-24-15-17/h2-5,17-18H,6-15H2,1H3.
What are the key properties of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate?
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 379.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 178016239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).