(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

C16H21NO4S — CID 10471449

IUPAC(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCN1[C@@H]2CCC3(OCCO3)[C@H]1C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-17-13-7-8-16(20-9-10-21-16)15(17)11-14(13)22(18,19)12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyQJEOJNRNEHBINZ-RBSFLKMASA-N
MW323.41 g/mol
LogP1.44
Rot. Bonds2

About (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10471449) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10471449
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCN1[C@@H]2CCC3(OCCO3)[C@H]1C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-17-13-7-8-16(20-9-10-21-16)15(17)11-14(13)22(18,19)12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyQJEOJNRNEHBINZ-RBSFLKMASA-N
XLogP1.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 397183
3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-YL)-4-(phenylsulfonyl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897774
2-(1,3-Dioxolan-2-yl)-1-[3-(4-fluorophenyl)sulfonylpropyl]piperidine
CID 56501745
(+/-)-6-Benzenesulfonyl-8-benzyl-8-aza-bicyclo[3.2.1]octan-2-one ethylene acetal
CID 18461089
6'-(Benzenesulfonyl)-6',8'-dimethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 5257704
6'-(Benzenesulfonyl)-8'-methyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 5257705
6'-(Benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 5257708
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 9973476
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 10523783
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 10599290
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-ethyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 10665640
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
CID 10669441

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10471449) is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CN1[C@@H]2CCC3(OCCO3)[C@H]1C[C@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is QJEOJNRNEHBINZ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H21NO4S/c1-17-13-7-8-16(20-9-10-21-16)15(17)11-14(13)22(18,19)12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 323.41 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10471449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).