ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate

C9H14N2O3 — CID 13407469

IUPACethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C9H14N2O3/c1-3-5-6-7-10-11-8(14-7)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyOFLLBWMZCQCAIB-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.59
Rot. Bonds5

About ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 13407469) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID13407469
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C9H14N2O3/c1-3-5-6-7-10-11-8(14-7)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyOFLLBWMZCQCAIB-UHFFFAOYSA-N
XLogP1.59
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(propan-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 46742988
Ethyl 5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619220
Ethyl 5-(1-fluoroethyl)-1,3,4-oxadiazole-2-carboxylate
CID 168238941
Ethyl 5-(2,3,3-trifluoropropyl)-1,3,4-oxadiazole-2-carboxylate
CID 175566122
Ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
CID 104538345
Ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 23358677
Ethyl 5-cyclopropyl-1,3,4-oxadiazole-2-carboxylate
CID 66570823
5-Pentyl-1,3,4-oxadiazole-2-carboxylic acid
CID 67631621
Ethyl 5-ethyl-1,3,4-oxadiazole-2-carboxylate
CID 86277215
Methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
CID 112619050
5-Butyl-1,3,4-oxadiazole-2-carboxylic acid
CID 112619580
Butyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 137551189

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate (CID 13407469) is ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate is CCCCc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is OFLLBWMZCQCAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-6-7-10-11-8(14-7)9(12)13-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 13407469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).