[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride

C15H18ClN3O3 — CID 120892314

IUPAC[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](c2nc(-c3ccc4c(c3)CCO4)no2)O1
InChIInChI=1S/C15H17N3O3.ClH/c16-8-11-2-4-13(20-11)15-17-14(18-21-15)10-1-3-12-9(7-10)5-6-19-12;/h1,3,7,11,13H,2,4-6,8,16H2;1H/t11-,13+;/m1./s1
InChIKeyZKLQJKAJCYJTEQ-YLAFAASESA-N
MW323.78 g/mol
LogP2.27
Rot. Bonds3

About [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride

[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride (PubChem CID 120892314) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride
PubChem CID120892314
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](c2nc(-c3ccc4c(c3)CCO4)no2)O1
InChIInChI=1S/C15H17N3O3.ClH/c16-8-11-2-4-13(20-11)15-17-14(18-21-15)10-1-3-12-9(7-10)5-6-19-12;/h1,3,7,11,13H,2,4-6,8,16H2;1H/t11-,13+;/m1./s1
InChIKeyZKLQJKAJCYJTEQ-YLAFAASESA-N
XLogP2.27
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]morpholine
CID 120892309
2-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]cyclooctan-1-amine
CID 120892331
3-(2,3-dihydro-1-benzofuran-5-yl)-5-[(2R,3R)-2-propan-2-yloxolan-3-yl]-1,2,4-oxadiazole
CID 124848377
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylcyclopropanamine
CID 75484551
5-(4,4-difluoropyrrolidin-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892327
[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
CID 119031140
5-[2-(azetidin-3-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 167790866
5-(azetidin-3-yloxymethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892299
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
CID 86818297
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one
CID 91651422
[2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethyl-5-methylpyrimidin-4-yl]hydrazine
CID 63560844
2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethyl-5-iodopyrimidin-4-amine
CID 66295990

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride?
The IUPAC name of [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride (CID 120892314) is [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride?
The canonical SMILES for [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride is Cl.NC[C@H]1CC[C@@H](c2nc(-c3ccc4c(c3)CCO4)no2)O1.
What is the InChIKey of [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride?
The InChIKey is ZKLQJKAJCYJTEQ-YLAFAASESA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c16-8-11-2-4-13(20-11)15-17-14(18-21-15)10-1-3-12-9(7-10)5-6-19-12;/h1,3,7,11,13H,2,4-6,8,16H2;1H/t11-,13+;/m1./s1.
What are the key properties of [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride?
[(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 120892314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).