ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate

C14H19N3O3 — CID 136984596

IUPACethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C14H19N3O3/c1-4-14(5-2,13(18)19-6-3)12-16-11(17-20-12)10-8-7-9-15-10/h7-9,15H,4-6H2,1-3H3
InChIKeyVKYPCBWJJYVQKK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 136984596) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID136984596
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C14H19N3O3/c1-4-14(5-2,13(18)19-6-3)12-16-11(17-20-12)10-8-7-9-15-10/h7-9,15H,4-6H2,1-3H3
InChIKeyVKYPCBWJJYVQKK-UHFFFAOYSA-N
XLogP2.69
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 136984506
ethyl 2-ethyl-2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79471715
2-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 136984470
ethyl 2-ethyl-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 82887921
ethyl 2-ethyl-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79471305
ethyl 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
CID 116808490
ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79472781
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587
ethyl 2-ethyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 116808589
1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate
CID 122208642
ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472004
ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate (CID 136984596) is ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)(CC)c1nc(-c2ccc[nH]2)no1.
What is the InChIKey of ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is VKYPCBWJJYVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-14(5-2,13(18)19-6-3)12-16-11(17-20-12)10-8-7-9-15-10/h7-9,15H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 277.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 136984596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).