ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate

C8H13N3O4 — CID 112631682

IUPACethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(N)C(C)O)n1
InChIInChI=1S/C8H13N3O4/c1-3-14-8(13)6-10-7(15-11-6)5(9)4(2)12/h4-5,12H,3,9H2,1-2H3
InChIKeyWQDKUEGCACBCEJ-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.37
Rot. Bonds4

About ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631682) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631682
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Nameethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(N)C(C)O)n1
InChIInChI=1S/C8H13N3O4/c1-3-14-8(13)6-10-7(15-11-6)5(9)4(2)12/h4-5,12H,3,9H2,1-2H3
InChIKeyWQDKUEGCACBCEJ-UHFFFAOYSA-N
XLogP-0.37
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631677
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 104898772
ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909596
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909597
ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 115970588
(1S,2R)-1-amino-1-(3-amino-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 104965505
5-[(1R)-1-amino-2-methylpropyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790267

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate (CID 112631682) is ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(N)C(C)O)n1.
What is the InChIKey of ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is WQDKUEGCACBCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-3-14-8(13)6-10-7(15-11-6)5(9)4(2)12/h4-5,12H,3,9H2,1-2H3.
What are the key properties of ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 215.21 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).