(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

C15H23N3O2 — CID 167821209

IUPAC(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(CCC3CCOCC3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C15H23N3O2/c16-13-8-12(10-7-11(10)13)15-17-14(18-20-15)2-1-9-3-5-19-6-4-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1
InChIKeyXXOHXDYEJSKAQA-QNWHQSFQSA-N
MW277.37 g/mol
LogP1.88
Rot. Bonds4

About (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (PubChem CID 167821209) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
PubChem CID167821209
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(CCC3CCOCC3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C15H23N3O2/c16-13-8-12(10-7-11(10)13)15-17-14(18-20-15)2-1-9-3-5-19-6-4-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1
InChIKeyXXOHXDYEJSKAQA-QNWHQSFQSA-N
XLogP1.88
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The IUPAC name of (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (CID 167821209) is (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.
What is the SMILES notation for (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The canonical SMILES for (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is N[C@@H]1C[C@H](c2nc(CCC3CCOCC3)no2)[C@H]2C[C@H]21.
What is the InChIKey of (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The InChIKey is XXOHXDYEJSKAQA-QNWHQSFQSA-N. The full InChI is InChI=1S/C15H23N3O2/c16-13-8-12(10-7-11(10)13)15-17-14(18-20-15)2-1-9-3-5-19-6-4-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
(1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine has a molecular weight of 277.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-[3-[2-(oxan-4-yl)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is sourced from PubChem (CID 167821209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).