1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one

C15H25NO2 — CID 71195850

IUPAC1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one
SMILESCCC(=O)C1C2C3CCC(O3)C2CN1C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-5-10(17)14-13-9(8-16(14)15(2,3)4)11-6-7-12(13)18-11/h9,11-14H,5-8H2,1-4H3
InChIKeyBSAIORDKGYIYFV-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one

1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one (PubChem CID 71195850) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one
PubChem CID71195850
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one
SMILESCCC(=O)C1C2C3CCC(O3)C2CN1C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-5-10(17)14-13-9(8-16(14)15(2,3)4)11-6-7-12(13)18-11/h9,11-14H,5-8H2,1-4H3
InChIKeyBSAIORDKGYIYFV-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one with MolForge

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Related Compounds

tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate
CID 140542835
2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid
CID 66705283
1-[(4R)-3-tert-butyl-1,1-dimethyl-1,3-thiazolidin-4-yl]propan-1-one
CID 138525597
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 71152622
[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate
CID 59028635
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
CID 119803653
1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one
CID 163454206
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 56865747
1-(4-hydroxycyclohexyl)propan-1-one
CID 51039861
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one
CID 89134114

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one (CID 71195850) is 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one is CCC(=O)C1C2C3CCC(O3)C2CN1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one?
The InChIKey is BSAIORDKGYIYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-10(17)14-13-9(8-16(14)15(2,3)4)11-6-7-12(13)18-11/h9,11-14H,5-8H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one?
1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-1-yl)propan-1-one is sourced from PubChem (CID 71195850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).