1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C15H28N2O — CID 155402146

IUPAC1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2
InChIInChI=1S/C15H28N2O/c1-12(2)6-4-5-9-16-10-14-7-8-15(11-16)17(14)13(3)18/h12,14-15H,4-11H2,1-3H3/t14-,15+
InChIKeyKAAPHRBSULUTAS-GASCZTMLSA-N
MW252.40 g/mol
LogP2.51
Rot. Bonds5

About 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 155402146) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID155402146
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2
InChIInChI=1S/C15H28N2O/c1-12(2)6-4-5-9-16-10-14-7-8-15(11-16)17(14)13(3)18/h12,14-15H,4-11H2,1-3H3/t14-,15+
InChIKeyKAAPHRBSULUTAS-GASCZTMLSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
CID 123960456
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 155750957
(3R,4S)-1-(4-methylpentyl)pyrrolidine-3,4-diol
CID 83160990
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 155750738
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-one
CID 115560576
4-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentan-3-one
CID 156886445
1-(8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 158227486
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 155402146) is 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1CN(CCCCC(C)C)C2.
What is the InChIKey of 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is KAAPHRBSULUTAS-GASCZTMLSA-N. The full InChI is InChI=1S/C15H28N2O/c1-12(2)6-4-5-9-16-10-14-7-8-15(11-16)17(14)13(3)18/h12,14-15H,4-11H2,1-3H3/t14-,15+.
What are the key properties of 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 252.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 155402146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).