(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

C16H22ClN3O3 — CID 67585071

IUPAC(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccc(/C=C/c2nc(C(O)[C@@H](N)C(C)C)no2)cc1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10(2)14(17)15(20)16-18-13(22-19-16)9-6-11-4-7-12(21-3)8-5-11;/h4-10,14-15,20H,17H2,1-3H3;1H/b9-6+;/t14-,15?;/m0./s1
InChIKeyOUYYSVJAXTXKBY-WJIPEGEMSA-N
MW339.82 g/mol
LogP2.69
Rot. Bonds6

About (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (PubChem CID 67585071) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
PubChem CID67585071
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccc(/C=C/c2nc(C(O)[C@@H](N)C(C)C)no2)cc1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10(2)14(17)15(20)16-18-13(22-19-16)9-6-11-4-7-12(21-3)8-5-11;/h4-10,14-15,20H,17H2,1-3H3;1H/b9-6+;/t14-,15?;/m0./s1
InChIKeyOUYYSVJAXTXKBY-WJIPEGEMSA-N
XLogP2.69
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (CID 67585071) is (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is COc1ccc(/C=C/c2nc(C(O)[C@@H](N)C(C)C)no2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The InChIKey is OUYYSVJAXTXKBY-WJIPEGEMSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-10(2)14(17)15(20)16-18-13(22-19-16)9-6-11-4-7-12(21-3)8-5-11;/h4-10,14-15,20H,17H2,1-3H3;1H/b9-6+;/t14-,15?;/m0./s1.
What are the key properties of (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
(2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 67585071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).