(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane

C18H36N2 — CID 11140515

IUPAC(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane
SMILESCCCCC[C@@H]1CCC[C@]2(CCCN[C@H]2CCCC)N1
InChIInChI=1S/C18H36N2/c1-3-5-7-10-16-11-8-13-18(20-16)14-9-15-19-17(18)12-6-4-2/h16-17,19-20H,3-15H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyJYBPUXLBTBABLD-FGTMMUONSA-N
MW280.50 g/mol
LogP4.39
Rot. Bonds7

About (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane

(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane (PubChem CID 11140515) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane
PubChem CID11140515
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane
SMILESCCCCC[C@@H]1CCC[C@]2(CCCN[C@H]2CCCC)N1
InChIInChI=1S/C18H36N2/c1-3-5-7-10-16-11-8-13-18(20-16)14-9-15-19-17(18)12-6-4-2/h16-17,19-20H,3-15H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyJYBPUXLBTBABLD-FGTMMUONSA-N
XLogP4.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane?
The IUPAC name of (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane (CID 11140515) is (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane is CCCCC[C@@H]1CCC[C@]2(CCCN[C@H]2CCCC)N1.
What is the InChIKey of (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane?
The InChIKey is JYBPUXLBTBABLD-FGTMMUONSA-N. The full InChI is InChI=1S/C18H36N2/c1-3-5-7-10-16-11-8-13-18(20-16)14-9-15-19-17(18)12-6-4-2/h16-17,19-20H,3-15H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane?
(2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane has a molecular weight of 280.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-butyl-2-pentyl-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 11140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).