4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

C12H18N2O5S — CID 114512952

IUPAC4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc(CS(C)(=O)=O)no2)C1
InChIInChI=1S/C12H18N2O5S/c1-3-7-4-8(9(5-7)12(15)16)11-13-10(14-19-11)6-20(2,17)18/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyIKBJOEWXAPIPOP-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.22
Rot. Bonds5

About 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (PubChem CID 114512952) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
PubChem CID114512952
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc(CS(C)(=O)=O)no2)C1
InChIInChI=1S/C12H18N2O5S/c1-3-7-4-8(9(5-7)12(15)16)11-13-10(14-19-11)6-20(2,17)18/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyIKBJOEWXAPIPOP-UHFFFAOYSA-N
XLogP1.22
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
CID 114513025
4-ethyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 114512904
2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
CID 114513069
4-ethyl-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 114512896
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349124
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 115345518
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512997
5-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47395992
2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64836910
4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 114392657
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238890

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (CID 114512952) is 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(c2nc(CS(C)(=O)=O)no2)C1.
What is the InChIKey of 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The InChIKey is IKBJOEWXAPIPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-7-4-8(9(5-7)12(15)16)11-13-10(14-19-11)6-20(2,17)18/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).