(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C9H14ClNO — CID 13466918

IUPAC(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC(Cl)C[C@H]2CCC(=O)N21
InChIInChI=1S/C9H14ClNO/c1-6-4-7(10)5-8-2-3-9(12)11(6)8/h6-8H,2-5H2,1H3/t6-,7?,8-/m1/s1
InChIKeyYNPLYVDUMYOKBK-OECOWPMFSA-N
MW187.67 g/mol
LogP1.77
Rot. Bonds

About (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 13466918) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID13466918
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC(Cl)C[C@H]2CCC(=O)N21
InChIInChI=1S/C9H14ClNO/c1-6-4-7(10)5-8-2-3-9(12)11(6)8/h6-8H,2-5H2,1H3/t6-,7?,8-/m1/s1
InChIKeyYNPLYVDUMYOKBK-OECOWPMFSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(5R,7S,8aR)-5,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11367214
6-methyl-1-azabicyclo[3.1.0]hexan-2-one
CID 143719689
(5S,8aR)-5-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11829854
(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 102314656
(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
CID 45082702
N-[(5S,7S,8aR)-5-(4-chlorophenyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetamide
CID 72724656
(2S,4R,8S)-1-azatricyclo[6.3.0.02,4]undecan-11-one
CID 102300255
(4R)-1-cyclohexyl-4-methylazetidin-2-one
CID 177433299
(1R,5R)-3-chloro-8-methyl-8-azabicyclo[3.2.1]octane
CID 98059828
(5R)-1-hydroxy-5-methylpyrrolidin-2-one
CID 56612622
2-[(2R,3R)-1-cyclopropyl-2-methyl-6-oxopiperidin-3-yl]acetic acid
CID 96613832
6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131876212

Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 13466918) is (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@@H]1CC(Cl)C[C@H]2CCC(=O)N21.
What is the InChIKey of (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is YNPLYVDUMYOKBK-OECOWPMFSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-6-4-7(10)5-8-2-3-9(12)11(6)8/h6-8H,2-5H2,1H3/t6-,7?,8-/m1/s1.
What are the key properties of (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 187.67 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-7-chloro-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 13466918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).