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

C11H17N3O3 — CID 79077473

IUPAC3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)Cc1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-11(2)7(8(11)10(15)16)9-12-6(13-17-9)5-14(3)4/h7-8H,5H2,1-4H3,(H,15,16)
InChIKeyUEKXFRIIXYYGRA-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.96
Rot. Bonds4

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

3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 79077473) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID79077473
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)Cc1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-11(2)7(8(11)10(15)16)9-12-6(13-17-9)5-14(3)4/h7-8H,5H2,1-4H3,(H,15,16)
InChIKeyUEKXFRIIXYYGRA-UHFFFAOYSA-N
XLogP0.96
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-Dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 132971786
2,2-Dimethyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64835004
2,2-Dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79954583
2,2-Dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 82008307
3-[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 103146482
(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916280
2-(3-Methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarboxylic acid
CID 60790596
trans-(1R,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 93311578
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 43471021
2-[[3-[2-(Diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
CID 43471037
2-[[3-[2-(Diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
CID 43471038
2,3-Dimethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 43471063

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 79077473) is 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)Cc1noc(C2C(C(=O)O)C2(C)C)n1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UEKXFRIIXYYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2)7(8(11)10(15)16)9-12-6(13-17-9)5-14(3)4/h7-8H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 79077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).