(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C17H23NO2 — CID 102151512

IUPAC(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC[C@H]1CCN2C(=O)CC[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-14-10-11-18-15(8-9-16(18)19)17(14)20-12-13-6-4-3-5-7-13/h3-7,14-15,17H,2,8-12H2,1H3/t14-,15-,17+/m0/s1
InChIKeyRGLLLRJAMUPKFE-YQQAZPJKSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds4

About (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 102151512) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID102151512
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC[C@H]1CCN2C(=O)CC[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-14-10-11-18-15(8-9-16(18)19)17(14)20-12-13-6-4-3-5-7-13/h3-7,14-15,17H,2,8-12H2,1H3/t14-,15-,17+/m0/s1
InChIKeyRGLLLRJAMUPKFE-YQQAZPJKSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 102151512) is (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC[C@H]1CCN2C(=O)CC[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is RGLLLRJAMUPKFE-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-14-10-11-18-15(8-9-16(18)19)17(14)20-12-13-6-4-3-5-7-13/h3-7,14-15,17H,2,8-12H2,1H3/t14-,15-,17+/m0/s1.
What are the key properties of (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 273.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 102151512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).