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

C10H15NO2 — CID 131856644

IUPAC(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(=O)[C@H]1CCCN2C(=O)CC[C@H]12
InChIInChI=1S/C10H15NO2/c1-7(12)8-3-2-6-11-9(8)4-5-10(11)13/h8-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyUTYHATSCTINHAC-RKDXNWHRSA-N
MW181.23 g/mol
LogP0.98
Rot. Bonds1

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

(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 131856644) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID131856644
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(=O)[C@H]1CCCN2C(=O)CC[C@H]12
InChIInChI=1S/C10H15NO2/c1-7(12)8-3-2-6-11-9(8)4-5-10(11)13/h8-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyUTYHATSCTINHAC-RKDXNWHRSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
2-(2-oxopyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 64818226
CID 58901963
CID 58901963
8-amino-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 82416566
methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
(9R,9aS)-9-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 102280583
(8S,8aS)-8-ethenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11693960
(7S,8S)-7-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10606815
(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 130756851
1-(4-acetylcyclohexyl)piperidin-2-one
CID 58664390
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
1-[(2R)-2-piperazin-1-ylcyclohexyl]ethanone
CID 59992004

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 131856644) is (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(=O)[C@H]1CCCN2C(=O)CC[C@H]12.
What is the InChIKey of (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is UTYHATSCTINHAC-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(12)8-3-2-6-11-9(8)4-5-10(11)13/h8-9H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 181.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 131856644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).