ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate

C7H11N3O4 — CID 104915929

IUPACethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)CO)n1
InChIInChI=1S/C7H11N3O4/c1-2-13-7(12)5-9-6(14-10-5)4(8)3-11/h4,11H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyQDEXVJPCBKHYAA-BYPYZUCNSA-N
MW201.18 g/mol
LogP-0.76
Rot. Bonds4

About ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 104915929) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID104915929
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Nameethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)CO)n1
InChIInChI=1S/C7H11N3O4/c1-2-13-7(12)5-9-6(14-10-5)4(8)3-11/h4,11H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyQDEXVJPCBKHYAA-BYPYZUCNSA-N
XLogP-0.76
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631677
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909597
ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909596
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
5-[(1R)-1-amino-2-hydroxyethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 102790526
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 104898772
ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 115970588
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
(2S)-2-amino-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915981

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate (CID 104915929) is ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H](N)CO)n1.
What is the InChIKey of ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is QDEXVJPCBKHYAA-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-2-13-7(12)5-9-6(14-10-5)4(8)3-11/h4,11H,2-3,8H2,1H3/t4-/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 201.18 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 104915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).