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

C15H16N2O4 — CID 64837289

IUPAC2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(COc2ccccc2)no1
InChIInChI=1S/C15H16N2O4/c1-15(2)11(12(15)14(18)19)13-16-10(17-21-13)8-20-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,18,19)
InChIKeyCBFRSBVAFIMYKC-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.47
Rot. Bonds5

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

2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 64837289) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID64837289
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(COc2ccccc2)no1
InChIInChI=1S/C15H16N2O4/c1-15(2)11(12(15)14(18)19)13-16-10(17-21-13)8-20-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,18,19)
InChIKeyCBFRSBVAFIMYKC-UHFFFAOYSA-N
XLogP2.47
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835195
2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837098
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79077473
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64834817
5-(oxan-4-yl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 138999515
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200622
5-[(2R,5S)-5-methyloxolan-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 129381348
2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 64835383
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66235822
3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837103
cis-(1S,3R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323295

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 64837289) is 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(COc2ccccc2)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is CBFRSBVAFIMYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2)11(12(15)14(18)19)13-16-10(17-21-13)8-20-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).