3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole

C13H14N2O3 — CID 97082819

IUPAC3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1
InChIInChI=1S/C13H14N2O3/c1-2-4-11(5-3-1)17-9-12-14-13(15-18-12)10-6-7-16-8-10/h1-5,10H,6-9H2/t10-/m1/s1
InChIKeyPKSLXOMJSHDVQX-SNVBAGLBSA-N
MW246.27 g/mol
LogP2.15
Rot. Bonds4

About 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole

3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole (PubChem CID 97082819) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole
PubChem CID97082819
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1
InChIInChI=1S/C13H14N2O3/c1-2-4-11(5-3-1)17-9-12-14-13(15-18-12)10-6-7-16-8-10/h1-5,10H,6-9H2/t10-/m1/s1
InChIKeyPKSLXOMJSHDVQX-SNVBAGLBSA-N
XLogP2.15
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97453811
5-[(4-methoxyphenoxy)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72917784
5-[(2-chlorophenoxy)methyl]-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97443640
4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65334904
3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 97455544
3-[(3S)-oxolan-3-yl]-5-[(2-phenylmethoxyphenyl)methyl]-1,2,4-oxadiazole
CID 97443860
3-[(3S)-oxolan-3-yl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 97444905
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
5-(1H-benzimidazol-2-ylmethoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72933681
5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97456867
5-[(4-bromophenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60773437
5-[2-(4-methoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72919183

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole (CID 97082819) is 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole is c1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1.
What is the InChIKey of 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The InChIKey is PKSLXOMJSHDVQX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-4-11(5-3-1)17-9-12-14-13(15-18-12)10-6-7-16-8-10/h1-5,10H,6-9H2/t10-/m1/s1.
What are the key properties of 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole has a molecular weight of 246.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 97082819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).