(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane

C13H24N2O — CID 176695256

IUPAC(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOC1[C@H]2CN(CC3CCNCC3)C[C@@H]12
InChIInChI=1S/C13H24N2O/c1-2-16-13-11-8-15(9-12(11)13)7-10-3-5-14-6-4-10/h10-14H,2-9H2,1H3/t11-,12+,13?
InChIKeyAZOROWSIZYLODP-FUNVUKJBSA-N
MW224.35 g/mol
LogP0.95
Rot. Bonds4

About (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 176695256) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID176695256
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOC1[C@H]2CN(CC3CCNCC3)C[C@@H]12
InChIInChI=1S/C13H24N2O/c1-2-16-13-11-8-15(9-12(11)13)7-10-3-5-14-6-4-10/h10-14H,2-9H2,1H3/t11-,12+,13?
InChIKeyAZOROWSIZYLODP-FUNVUKJBSA-N
XLogP0.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;6-hydroperoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane;molecular hydrogen
CID 176695142
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]piperidine
CID 103533927
2,6-dimethyl-4-(piperidin-4-ylmethyl)morpholine
CID 16767739
1,2,6-trimethyl-4-(piperidin-4-ylmethyl)piperazine
CID 114538087
4-[[3-(2-methylbutan-2-yl)azetidin-1-yl]methyl]piperidine
CID 166490165
5-(piperidin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146558610
1,4-bis(piperidin-4-ylmethyl)piperazine
CID 18770387
N-methyl-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanamine
CID 156720132
1,4-bis(piperidin-4-ylmethyl)piperazine;tetrahydrochloride
CID 18770386
3-ethoxy-1-(pyrrolidin-3-ylmethyl)piperidine
CID 62370527
tert-butyl 2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155212606
4-[[3-(2-methylpropoxy)pyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 119932458

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane (CID 176695256) is (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane is CCOC1[C@H]2CN(CC3CCNCC3)C[C@@H]12.
What is the InChIKey of (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is AZOROWSIZYLODP-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H24N2O/c1-2-16-13-11-8-15(9-12(11)13)7-10-3-5-14-6-4-10/h10-14H,2-9H2,1H3/t11-,12+,13?.
What are the key properties of (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 224.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-ethoxy-3-(piperidin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176695256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).