5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid

C15H20N2O3 — CID 115960801

IUPAC5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(c1nnc(C(=O)O)o1)(C3)C2
InChIInChI=1S/C15H20N2O3/c1-13-3-9-4-14(2,6-13)8-15(5-9,7-13)12-17-16-10(20-12)11(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyNTRDLYYAVXKESM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.02
Rot. Bonds2

About 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid

5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 115960801) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID115960801
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(c1nnc(C(=O)O)o1)(C3)C2
InChIInChI=1S/C15H20N2O3/c1-13-3-9-4-14(2,6-13)8-15(5-9,7-13)12-17-16-10(20-12)11(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyNTRDLYYAVXKESM-UHFFFAOYSA-N
XLogP3.02
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 115960801) is 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid is CC12CC3CC(C)(C1)CC(c1nnc(C(=O)O)o1)(C3)C2.
What is the InChIKey of 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is NTRDLYYAVXKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-13-3-9-4-14(2,6-13)8-15(5-9,7-13)12-17-16-10(20-12)11(18)19/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1-adamantyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 115960801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).