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

C15H16ClN3O2 — CID 138006787

IUPAC(1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(COc3ccc(Cl)cc3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C15H16ClN3O2/c16-8-1-3-9(4-2-8)20-7-14-18-15(21-19-14)12-6-13(17)11-5-10(11)12/h1-4,10-13H,5-7,17H2/t10-,11+,12-,13+/m0/s1
InChIKeyZSBLBWFTXNGAGF-QNWHQSFQSA-N
MW305.77 g/mol
LogP2.75
Rot. Bonds4

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

(1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (PubChem CID 138006787) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
PubChem CID138006787
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name(1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(COc3ccc(Cl)cc3)no2)[C@H]2C[C@H]21
InChIInChI=1S/C15H16ClN3O2/c16-8-1-3-9(4-2-8)20-7-14-18-15(21-19-14)12-6-13(17)11-5-10(11)12/h1-4,10-13H,5-7,17H2/t10-,11+,12-,13+/m0/s1
InChIKeyZSBLBWFTXNGAGF-QNWHQSFQSA-N
XLogP2.75
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.75
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-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The IUPAC name of (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (CID 138006787) is (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-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-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The canonical SMILES for (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is N[C@@H]1C[C@H](c2nc(COc3ccc(Cl)cc3)no2)[C@H]2C[C@H]21.
What is the InChIKey of (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The InChIKey is ZSBLBWFTXNGAGF-QNWHQSFQSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-8-1-3-9(4-2-8)20-7-14-18-15(21-19-14)12-6-13(17)11-5-10(11)12/h1-4,10-13H,5-7,17H2/t10-,11+,12-,13+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
(1R,2R,4S,5S)-4-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine has a molecular weight of 305.77 g/mol, XLogP of 2.75, 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-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is sourced from PubChem (CID 138006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).