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

C20H29NO4S — CID 10523783

IUPAC(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCCCC[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C20H29NO4S/c1-3-4-11-19(26(22,23)16-8-6-5-7-9-16)15-18-20(24-13-14-25-20)12-10-17(19)21(18)2/h5-9,17-18H,3-4,10-15H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyIIPLUOQHCXTMEO-GUDVDZBRSA-N
MW379.52 g/mol
LogP3.00
Rot. Bonds5

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

(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10523783) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-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)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10523783
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCCCC[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C20H29NO4S/c1-3-4-11-19(26(22,23)16-8-6-5-7-9-16)15-18-20(24-13-14-25-20)12-10-17(19)21(18)2/h5-9,17-18H,3-4,10-15H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyIIPLUOQHCXTMEO-GUDVDZBRSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-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)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10523783) is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-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)-6'-butyl-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)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CCCC[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(C)[C@@H]1CCC21OCCO1.
What is the InChIKey of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is IIPLUOQHCXTMEO-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-3-4-11-19(26(22,23)16-8-6-5-7-9-16)15-18-20(24-13-14-25-20)12-10-17(19)21(18)2/h5-9,17-18H,3-4,10-15H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 379.52 g/mol, XLogP of 3.00, 5 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)-6'-butyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10523783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).