ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate

C11H17N3O5 — CID 50742305

IUPACethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C11H17N3O5/c1-5-17-9(15)8-13-7(14-19-8)6-12-10(16)18-11(2,3)4/h5-6H2,1-4H3,(H,12,16)
InChIKeyIVGXDXNPUVNZRK-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.27
Rot. Bonds4

About ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 50742305) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID50742305
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C11H17N3O5/c1-5-17-9(15)8-13-7(14-19-8)6-12-10(16)18-11(2,3)4/h5-6H2,1-4H3,(H,12,16)
InChIKeyIVGXDXNPUVNZRK-UHFFFAOYSA-N
XLogP1.27
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
tert-butyl N-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]carbamate
CID 106391476
ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 168885311
tert-butyl N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]carbamate
CID 23404363
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
tert-butyl N-[[5-[difluoro-(5-methyl-2-pyridinyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 167968256
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate (CID 50742305) is ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(CNC(=O)OC(C)(C)C)no1.
What is the InChIKey of ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is IVGXDXNPUVNZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-5-17-9(15)8-13-7(14-19-8)6-12-10(16)18-11(2,3)4/h5-6H2,1-4H3,(H,12,16).
What are the key properties of ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 50742305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).