1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one

C16H30N2O — CID 170268562

IUPAC1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C
InChIInChI=1S/C16H30N2O/c1-4-5-6-7-16(19)17-11-14-8-9-15(12-17)18(14)10-13(2)3/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyLIXXRLQOISHFIK-GASCZTMLSA-N
MW266.43 g/mol
LogP2.90
Rot. Bonds6

About 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one

1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (PubChem CID 170268562) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
PubChem CID170268562
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C
InChIInChI=1S/C16H30N2O/c1-4-5-6-7-16(19)17-11-14-8-9-15(12-17)18(14)10-13(2)3/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyLIXXRLQOISHFIK-GASCZTMLSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one with MolForge

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Related Compounds

ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
CID 166118603
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 166800540
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 167108570
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
CID 174094814
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509986
(1S,5R)-8-(2-methylpropyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 156558140
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The IUPAC name of 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (CID 170268562) is 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.
What is the SMILES notation for 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The canonical SMILES for 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is CCCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C.
What is the InChIKey of 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The InChIKey is LIXXRLQOISHFIK-GASCZTMLSA-N. The full InChI is InChI=1S/C16H30N2O/c1-4-5-6-7-16(19)17-11-14-8-9-15(12-17)18(14)10-13(2)3/h13-15H,4-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is sourced from PubChem (CID 170268562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).