6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H19N3O4 — CID 119175001

IUPAC6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1noc(-c2ccccc2C(=O)N2CCC3(CC2)CC3C(=O)O)n1
InChIInChI=1S/C18H19N3O4/c1-11-19-15(25-20-11)12-4-2-3-5-13(12)16(22)21-8-6-18(7-9-21)10-14(18)17(23)24/h2-5,14H,6-10H2,1H3,(H,23,24)
InChIKeyIAKMBFBVLJDDKR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.37
Rot. Bonds3

About 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175001) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175001
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1noc(-c2ccccc2C(=O)N2CCC3(CC2)CC3C(=O)O)n1
InChIInChI=1S/C18H19N3O4/c1-11-19-15(25-20-11)12-4-2-3-5-13(12)16(22)21-8-6-18(7-9-21)10-14(18)17(23)24/h2-5,14H,6-10H2,1H3,(H,23,24)
InChIKeyIAKMBFBVLJDDKR-UHFFFAOYSA-N
XLogP2.37
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175001) is 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1noc(-c2ccccc2C(=O)N2CCC3(CC2)CC3C(=O)O)n1.
What is the InChIKey of 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is IAKMBFBVLJDDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-19-15(25-20-11)12-4-2-3-5-13(12)16(22)21-8-6-18(7-9-21)10-14(18)17(23)24/h2-5,14H,6-10H2,1H3,(H,23,24).
What are the key properties of 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).