7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one

C12H19NO — CID 10954419

IUPAC7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESCC(C)(C)C1=CCN2C(=O)CCC2C1
InChIInChI=1S/C12H19NO/c1-12(2,3)9-6-7-13-10(8-9)4-5-11(13)14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyVGDZJXRGTXDTEI-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.35
Rot. Bonds

About 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one

7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 10954419) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one
PubChem CID10954419
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESCC(C)(C)C1=CCN2C(=O)CCC2C1
InChIInChI=1S/C12H19NO/c1-12(2,3)9-6-7-13-10(8-9)4-5-11(13)14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyVGDZJXRGTXDTEI-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
CID 139043408
2-trimethylsilyl-4,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-6-one
CID 10330796
2,5,5a,6,9,9a-hexahydro-1H-cyclopenta[f]indolizine-3,7-dione
CID 142701312
6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131876212
1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone
CID 130466950
5-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
CID 115776440
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclobutylmethanone
CID 130310982
(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464495
(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
CID 135039748
2-[2-(tert-butylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863901
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
CID 114460026
4-tert-butyl-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774573

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one (CID 10954419) is 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one is CC(C)(C)C1=CCN2C(=O)CCC2C1.
What is the InChIKey of 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is VGDZJXRGTXDTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2,3)9-6-7-13-10(8-9)4-5-11(13)14/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,5,8,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 10954419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).