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

C9H15NO2 — CID 167154084

IUPAC(7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCO[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C9H15NO2/c1-12-8-4-5-10-7(6-8)2-3-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyWIICCZQFRIGHER-YUMQZZPRSA-N
MW169.22 g/mol
LogP0.79
Rot. Bonds1

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

(7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 167154084) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID167154084
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCO[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C9H15NO2/c1-12-8-4-5-10-7(6-8)2-3-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyWIICCZQFRIGHER-YUMQZZPRSA-N
XLogP0.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 167154084) is (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CO[C@H]1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is WIICCZQFRIGHER-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-8-4-5-10-7(6-8)2-3-9(10)11/h7-8H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 167154084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).