ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen

C15H36N2O2 — CID 176695142

IUPACethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen
SMILESCC.CC.OOC1C2CN(CC3CCNCC3)CC21.[H][H].[H][H]
InChIInChI=1S/C11H20N2O2.2C2H6.2H2/c14-15-11-9-6-13(7-10(9)11)5-8-1-3-12-4-2-8;2*1-2;;/h8-12,14H,1-7H2;2*1-2H3;2*1H
InChIKeyQJWOUXWGCFZMBC-UHFFFAOYSA-N
MW276.46 g/mol
LogP2.95
Rot. Bonds3

About ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen

ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen (PubChem CID 176695142) has the molecular formula C15H36N2O2 and a molecular weight of 276.46 g/mol. Its IUPAC name is ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen.

Molecular Properties

Compound Nameethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen
PubChem CID176695142
Molecular FormulaC15H36N2O2
Molecular Weight276.46 g/mol
Exact Mass276.28
IUPAC Nameethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen
SMILESCC.CC.OOC1C2CN(CC3CCNCC3)CC21.[H][H].[H][H]
InChIInChI=1S/C11H20N2O2.2C2H6.2H2/c14-15-11-9-6-13(7-10(9)11)5-8-1-3-12-4-2-8;2*1-2;;/h8-12,14H,1-7H2;2*1-2H3;2*1H
InChIKeyQJWOUXWGCFZMBC-UHFFFAOYSA-N
XLogP2.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane
CID 176695256
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]piperidine
CID 103533927
1,4-bis(piperidin-4-ylmethyl)piperazine
CID 18770387
1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
N-methyl-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanamine
CID 156720132
2,6-dimethyl-4-(piperidin-4-ylmethyl)morpholine
CID 16767739
1,2,6-trimethyl-4-(piperidin-4-ylmethyl)piperazine
CID 114538087
ethane;4-(methoxymethyl)-1-(piperidin-4-ylmethyl)piperidine
CID 144757867
5-(piperidin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146558610
tert-butyl 2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155212606
[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 112629419
(3R)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol
CID 86323280

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen?
The IUPAC name of ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen (CID 176695142) is ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen.
What is the SMILES notation for ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen?
The canonical SMILES for ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen is CC.CC.OOC1C2CN(CC3CCNCC3)CC21.[H][H].[H][H].
What is the InChIKey of ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen?
The InChIKey is QJWOUXWGCFZMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.2C2H6.2H2/c14-15-11-9-6-13(7-10(9)11)5-8-1-3-12-4-2-8;2*1-2;;/h8-12,14H,1-7H2;2*1-2H3;2*1H.
What are the key properties of ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen?
ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen has a molecular weight of 276.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen is sourced from PubChem (CID 176695142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).