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

C12H13N3O3 — CID 104898772

IUPACethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)10-14-11(18-15-10)9(13)8-6-4-3-5-7-8/h3-7,9H,2,13H2,1H3/t9-/m0/s1
InChIKeyVCIPXEYHBIXMDJ-VIFPVBQESA-N
MW247.25 g/mol
LogP1.29
Rot. Bonds4

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

ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 104898772) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID104898772
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)10-14-11(18-15-10)9(13)8-6-4-3-5-7-8/h3-7,9H,2,13H2,1H3/t9-/m0/s1
InChIKeyVCIPXEYHBIXMDJ-VIFPVBQESA-N
XLogP1.29
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790274
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631677
(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116703136
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate (CID 104898772) is ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H](N)c2ccccc2)n1.
What is the InChIKey of ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is VCIPXEYHBIXMDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-17-12(16)10-14-11(18-15-10)9(13)8-6-4-3-5-7-8/h3-7,9H,2,13H2,1H3/t9-/m0/s1.
What are the key properties of ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 104898772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).