[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

C17H23NO3 — CID 10424268

IUPAC[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@H](OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C17H23NO3/c1-13(19)21-17-9-10-18-11-15(7-8-16(17)18)20-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyCADLCESROFHLBE-IKGGRYGDSA-N
MW289.37 g/mol
LogP2.37
Rot. Bonds4

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

[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 10424268) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID10424268
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@H](OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C17H23NO3/c1-13(19)21-17-9-10-18-11-15(7-8-16(17)18)20-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyCADLCESROFHLBE-IKGGRYGDSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,6S)-3-Benzhydryloxy-6-methoxy-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44380875
(3S,6S)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45263252
(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 71452744
C16H26Ino2
CID 16682312
1-Butyl-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3053116
1-(4-Ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3053123
3-Pyrrolidinol, 2-methyl-1-(2-morpholinoethyl)-3-phenyl-, propionate (ester)
CID 3053129
2-Methyl-1-pentyl-3-phenylpyrrolidin-3-yl propanoate
CID 3053131
2-Methyl-3-phenyl-1-(propan-2-yl)pyrrolidin-3-yl propanoate
CID 3063960
1-Ethyl-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 21149698
3-Pyrrolidinol, 2-ethyl-1-methyl-3-phenyl-, propionate (ester)
CID 21149925
2-Methyl-3-phenyl-1-propylpyrrolidin-3-yl propanoate
CID 21149931

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 10424268) is [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@H]1CCN2C[C@H](OCc3ccccc3)CC[C@@H]12.
What is the InChIKey of [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is CADLCESROFHLBE-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(19)21-17-9-10-18-11-15(7-8-16(17)18)20-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 289.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8aS)-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 10424268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).