(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

C18H22N2O5 — CID 71987760

IUPAC(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC1(C)C2OCCCC2C1OC(=O)CCc1nc(-c2ccco2)no1
InChIInChI=1S/C18H22N2O5/c1-18(2)15-11(5-3-10-23-15)16(18)24-14(21)8-7-13-19-17(20-25-13)12-6-4-9-22-12/h4,6,9,11,15-16H,3,5,7-8,10H2,1-2H3
InChIKeyXVRHVULTLPAWDI-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.01
Rot. Bonds5

About (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 71987760) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID71987760
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC1(C)C2OCCCC2C1OC(=O)CCc1nc(-c2ccco2)no1
InChIInChI=1S/C18H22N2O5/c1-18(2)15-11(5-3-10-23-15)16(18)24-14(21)8-7-13-19-17(20-25-13)12-6-4-9-22-12/h4,6,9,11,15-16H,3,5,7-8,10H2,1-2H3
InChIKeyXVRHVULTLPAWDI-UHFFFAOYSA-N
XLogP3.01
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95573579
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287
(7-methoxynaphthalen-2-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 36808276
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645557
[1-(benzylamino)-1-oxopropan-2-yl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553846
methyl 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55554532
(2,4-dichlorophenyl)methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55552958
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119471174
(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119238162
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 36741660

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 71987760) is (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is CC1(C)C2OCCCC2C1OC(=O)CCc1nc(-c2ccco2)no1.
What is the InChIKey of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is XVRHVULTLPAWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2)15-11(5-3-10-23-15)16(18)24-14(21)8-7-13-19-17(20-25-13)12-6-4-9-22-12/h4,6,9,11,15-16H,3,5,7-8,10H2,1-2H3.
What are the key properties of (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 346.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 71987760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).