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

C9H15N3O3S — CID 104909596

IUPACethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)CCSC)n1
InChIInChI=1S/C9H15N3O3S/c1-3-14-9(13)7-11-8(15-12-7)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1
InChIKeyWTFFGGLSBBIVFY-LURJTMIESA-N
MW245.30 g/mol
LogP1.00
Rot. Bonds6

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

ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 104909596) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID104909596
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Nameethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](N)CCSC)n1
InChIInChI=1S/C9H15N3O3S/c1-3-14-9(13)7-11-8(15-12-7)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1
InChIKeyWTFFGGLSBBIVFY-LURJTMIESA-N
XLogP1.00
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909597
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631677
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
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
1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine;hydrochloride
CID 71828949
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
CID 104910690
1-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 64539630
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106814787

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate (CID 104909596) is ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H](N)CCSC)n1.
What is the InChIKey of ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is WTFFGGLSBBIVFY-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-14-9(13)7-11-8(15-12-7)6(10)4-5-16-2/h6H,3-5,10H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 245.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 104909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).