1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone

C18H33NO — CID 154681003

IUPAC1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCC(C)(C)CN1CCC2(CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C18H33NO/c1-5-17(3,4)14-19-12-10-18(11-13-19)8-6-16(7-9-18)15(2)20/h16H,5-14H2,1-4H3
InChIKeyFFGBHTJSPHVYNN-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone

1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 154681003) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID154681003
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCC(C)(C)CN1CCC2(CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C18H33NO/c1-5-17(3,4)14-19-12-10-18(11-13-19)8-6-16(7-9-18)15(2)20/h16H,5-14H2,1-4H3
InChIKeyFFGBHTJSPHVYNN-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-(2-ethoxyethoxy)ethyl]-3-azaspiro[5.5]undecan-9-yl]ethanone
CID 169159063
4-(8-azaspiro[4.5]decan-8-yl)-3,3-dimethylbutan-2-one
CID 66452950
1-(2,2-dimethylbutyl)-4-methylpiperidin-4-amine;hydrochloride
CID 130762964
1-(2-methyl-2-azaspiro[3.5]nonan-7-yl)ethanone
CID 154988241
3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 59505677
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 166898539
3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 63159802
3-(3-azaspiro[5.5]undecan-3-yl)-2,2-dimethylpropan-1-amine
CID 55156710
2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62931841
1-[1-(3-hydroxy-3-methylbutyl)piperidin-4-yl]ethanone
CID 79355582
3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 177358618
3-(8-azaspiro[4.5]decan-8-yl)-2-methyl-2-(methylamino)propanoic acid
CID 63159460

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone (CID 154681003) is 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone is CCC(C)(C)CN1CCC2(CCC(C(C)=O)CC2)CC1.
What is the InChIKey of 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is FFGBHTJSPHVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-5-17(3,4)14-19-12-10-18(11-13-19)8-6-16(7-9-18)15(2)20/h16H,5-14H2,1-4H3.
What are the key properties of 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 279.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylbutyl)-3-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 154681003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).