1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one

C18H33NO — CID 59551517

IUPAC1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C1C[C@]12C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)C2
InChIInChI=1S/C18H33NO/c1-12(2)13-9-18(13)10-14(15(20)16(3,4)5)19(11-18)17(6,7)8/h12-14H,9-11H2,1-8H3/t13?,14-,18+/m0/s1
InChIKeyLYHHPUGAIVGBGG-VVPPIPSKSA-N
MW279.47 g/mol
LogP4.14
Rot. Bonds2

About 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one

1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one (PubChem CID 59551517) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
PubChem CID59551517
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C1C[C@]12C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)C2
InChIInChI=1S/C18H33NO/c1-12(2)13-9-18(13)10-14(15(20)16(3,4)5)19(11-18)17(6,7)8/h12-14H,9-11H2,1-8H3/t13?,14-,18+/m0/s1
InChIKeyLYHHPUGAIVGBGG-VVPPIPSKSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5R,8S)-7-tert-butyl-7-azadispiro[3.0.45.14]decan-8-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-cyclohexyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-cyclopentyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(5S,7S)-8-tert-butyl-10,10-dichloro-8-azadispiro[3.0.45.14]decan-7-yl]-2,2-dimethylpropan-1-one;1-[(5S,8S)-7-tert-butyl-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-ethyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-5-tert-butyl-2-propyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one;1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one
CID 160646340
1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 71152622
(2R)-1-tert-butyl-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
CID 155627087
2,2-dimethyl-1-(2-propan-2-ylpyrazolidin-3-yl)propan-1-one
CID 176832521
(3S,6S)-2-propan-2-yl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59493460
5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 59630887
1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 135198397
1-(2-tert-butyl-2-azabicyclo[3.1.0]hexan-3-yl)-2,2-dimethylpropan-1-one
CID 58341263
(2R)-2-propan-2-yl-6λ6-thiaspiro[2.5]octane 6,6-dioxide
CID 176625279
(2S)-2-propan-2-yl-6λ6-thiaspiro[2.5]octane 6,6-dioxide
CID 167079487
1-[2-(propan-2-ylamino)-5-azaspiro[2.3]hexan-5-yl]ethanone
CID 130138456
1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 154971064

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one (CID 59551517) is 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one is CC(C)C1C[C@]12C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)C2.
What is the InChIKey of 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LYHHPUGAIVGBGG-VVPPIPSKSA-N. The full InChI is InChI=1S/C18H33NO/c1-12(2)13-9-18(13)10-14(15(20)16(3,4)5)19(11-18)17(6,7)8/h12-14H,9-11H2,1-8H3/t13?,14-,18+/m0/s1.
What are the key properties of 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one?
1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one has a molecular weight of 279.47 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S)-5-tert-butyl-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59551517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).