5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid

C14H14N2O4 — CID 102689825

IUPAC5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(Cc3ccccc3)no2)O1
InChIInChI=1S/C14H14N2O4/c17-14(18)11-7-6-10(19-11)13-15-12(16-20-13)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)
InChIKeyBTUXRWKDHCTMAI-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.97
Rot. Bonds4

About 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid

5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid (PubChem CID 102689825) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
PubChem CID102689825
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(Cc3ccccc3)no2)O1
InChIInChI=1S/C14H14N2O4/c17-14(18)11-7-6-10(19-11)13-15-12(16-20-13)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)
InChIKeyBTUXRWKDHCTMAI-UHFFFAOYSA-N
XLogP1.97
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689848
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689831
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689863
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 136843995
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
CID 129381422
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689851
5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689868
2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 62550871
3-benzyl-1,2,4-oxadiazole-5-carboxamide
CID 151177709
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid (CID 102689825) is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid is O=C(O)C1CCC(c2nc(Cc3ccccc3)no2)O1.
What is the InChIKey of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid?
The InChIKey is BTUXRWKDHCTMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-14(18)11-7-6-10(19-11)13-15-12(16-20-13)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18).
What are the key properties of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid?
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102689825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).