3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane

C12H15NO — CID 54116015

IUPAC3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CCN2CC3OC3C2)cc1
InChIInChI=1S/C12H15NO/c1-2-4-10(5-3-1)6-7-13-8-11-12(9-13)14-11/h1-5,11-12H,6-9H2
InChIKeyNKKBBYQXSNGYLI-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.31
Rot. Bonds3

About 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane

3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 54116015) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID54116015
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CCN2CC3OC3C2)cc1
InChIInChI=1S/C12H15NO/c1-2-4-10(5-3-1)6-7-13-8-11-12(9-13)14-11/h1-5,11-12H,6-9H2
InChIKeyNKKBBYQXSNGYLI-UHFFFAOYSA-N
XLogP1.31
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372
1-[1-(2-phenylethyl)azetidin-3-yl]piperazine
CID 66203365
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
CID 144963091
methane;4-(2-phenylethyl)morpholine
CID 143698819
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
2-ethyl-4-(2-phenylethyl)morpholine
CID 59586000

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane (CID 54116015) is 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane is c1ccc(CCN2CC3OC3C2)cc1.
What is the InChIKey of 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is NKKBBYQXSNGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-10(5-3-1)6-7-13-8-11-12(9-13)14-11/h1-5,11-12H,6-9H2.
What are the key properties of 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane?
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 189.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 54116015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).