[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate

C16H31NO3S — CID 102353435

IUPAC[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate
SMILESCCC[C@@H]1[C@H](CC)[C@H](OS(C)(=O)=O)[C@@H](CC)[C@@H]2CCCN12
InChIInChI=1S/C16H31NO3S/c1-5-9-14-12(6-2)16(20-21(4,18)19)13(7-3)15-10-8-11-17(14)15/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyJFKTVNSLBLYCAL-QMHWVQJVSA-N
MW317.50 g/mol
LogP3.03
Rot. Bonds6

About [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate

[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate (PubChem CID 102353435) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate
PubChem CID102353435
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate
SMILESCCC[C@@H]1[C@H](CC)[C@H](OS(C)(=O)=O)[C@@H](CC)[C@@H]2CCCN12
InChIInChI=1S/C16H31NO3S/c1-5-9-14-12(6-2)16(20-21(4,18)19)13(7-3)15-10-8-11-17(14)15/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyJFKTVNSLBLYCAL-QMHWVQJVSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate with MolForge

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Related Compounds

(5R,6S,8R,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10609151
(1S,3S,4S,9aR)-1,3-dimethyl-4-propyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 134860293
1-methylsulfonyl-2-propylpyrrolidine
CID 59852648
2-(6-butyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)ethanol
CID 91735954
(4-butylcyclohexyl) methanesulfonate
CID 118246172
methyl (5S,8R,8aS)-8-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10775579
(5R,6R,8R,8aS)-6-methyl-5-prop-2-enyl-8-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 44597339
(1-butylpiperidin-4-yl) methanesulfonate
CID 174405582
(5R,6R)-6-ethylsulfonyl-1-azabicyclo[3.2.0]heptan-7-one
CID 99989963
2-(6-ethyl-5-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)ethanol
CID 85205277
(5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)methanol
CID 14265397
N-methyl-1-[1-(2-methylsulfonylcyclopentyl)pyrrolidin-2-yl]methanamine
CID 115316156

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate?
The IUPAC name of [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate (CID 102353435) is [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate.
What is the SMILES notation for [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate?
The canonical SMILES for [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate is CCC[C@@H]1[C@H](CC)[C@H](OS(C)(=O)=O)[C@@H](CC)[C@@H]2CCCN12.
What is the InChIKey of [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate?
The InChIKey is JFKTVNSLBLYCAL-QMHWVQJVSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-5-9-14-12(6-2)16(20-21(4,18)19)13(7-3)15-10-8-11-17(14)15/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate?
[(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate has a molecular weight of 317.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7S,8S,8aS)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] methanesulfonate is sourced from PubChem (CID 102353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).