2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C12H16N2O4S — CID 79966683

IUPAC2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H16N2O4S/c1-12(2)7(8(12)11(15)16)10-13-9(14-18-10)6-5-19-4-3-17-6/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyQWTYOBMHFICJNR-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.70
Rot. Bonds3

About 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 79966683) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID79966683
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H16N2O4S/c1-12(2)7(8(12)11(15)16)10-13-9(14-18-10)6-5-19-4-3-17-6/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyQWTYOBMHFICJNR-UHFFFAOYSA-N
XLogP1.70
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 79966683) is 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(C2CSCCO2)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QWTYOBMHFICJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2)7(8(12)11(15)16)10-13-9(14-18-10)6-5-19-4-3-17-6/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79966683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).