(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C13H23NO2 — CID 134853765

IUPAC(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC[C@@H]1C[C@@H](CC)N2C(=O)CC[C@@H](OC)[C@H]12
InChIInChI=1S/C13H23NO2/c1-4-9-8-10(5-2)14-12(15)7-6-11(16-3)13(9)14/h9-11,13H,4-8H2,1-3H3/t9-,10-,11-,13+/m1/s1
InChIKeyRTBLDGWDLCVBJU-UZWSLXQKSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds3

About (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 134853765) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID134853765
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC[C@@H]1C[C@@H](CC)N2C(=O)CC[C@@H](OC)[C@H]12
InChIInChI=1S/C13H23NO2/c1-4-9-8-10(5-2)14-12(15)7-6-11(16-3)13(9)14/h9-11,13H,4-8H2,1-3H3/t9-,10-,11-,13+/m1/s1
InChIKeyRTBLDGWDLCVBJU-UZWSLXQKSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sessilifoliamide J
CID 71546094
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(3S,3'R,8R,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71573467
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
(3aS,4aS,9aS)-3,3a,4,4a,5,6,9,9a-octahydro-2H-furo[2,3-f]indolizin-7-one
CID 12127499
methyl 8-hydroxy-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 13711178
1-[6-(2,2-dimethylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrano[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 57581871
methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289524
ethyl 2-(1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl)acetate
CID 58442911
ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate
CID 58442969
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744
(1R,2S)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961753

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 134853765) is (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC[C@@H]1C[C@@H](CC)N2C(=O)CC[C@@H](OC)[C@H]12.
What is the InChIKey of (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is RTBLDGWDLCVBJU-UZWSLXQKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-9-8-10(5-2)14-12(15)7-6-11(16-3)13(9)14/h9-11,13H,4-8H2,1-3H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 225.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 134853765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).