3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H18N2O4 — CID 64837103

IUPAC3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(C)c1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C12H18N2O4/c1-5-17-6(2)9-13-10(18-14-9)7-8(11(15)16)12(7,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKOCIJWSHYVXZCU-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.99
Rot. Bonds5

About 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837103) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837103
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(C)c1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C12H18N2O4/c1-5-17-6(2)9-13-10(18-14-9)7-8(11(15)16)12(7,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKOCIJWSHYVXZCU-UHFFFAOYSA-N
XLogP1.99
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837103) is 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(C)c1noc(C2C(C(=O)O)C2(C)C)n1.
What is the InChIKey of 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KOCIJWSHYVXZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-17-6(2)9-13-10(18-14-9)7-8(11(15)16)12(7,3)4/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).