methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C14H17N3O3 — CID 120841371

IUPACmethyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(C(C)C(C)N)n2)cc1
InChIInChI=1S/C14H17N3O3/c1-8(9(2)15)13-16-12(17-20-13)10-4-6-11(7-5-10)14(18)19-3/h4-9H,15H2,1-3H3
InChIKeyCLHBLCZPNZBMKP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.97
Rot. Bonds4

About methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 120841371) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID120841371
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(C(C)C(C)N)n2)cc1
InChIInChI=1S/C14H17N3O3/c1-8(9(2)15)13-16-12(17-20-13)10-4-6-11(7-5-10)14(18)19-3/h4-9H,15H2,1-3H3
InChIKeyCLHBLCZPNZBMKP-UHFFFAOYSA-N
XLogP1.97
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
CID 120835072
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
methyl 6-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyridine-2-carboxylate
CID 49179087
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 120841371) is methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(C(C)C(C)N)n2)cc1.
What is the InChIKey of methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is CLHBLCZPNZBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(9(2)15)13-16-12(17-20-13)10-4-6-11(7-5-10)14(18)19-3/h4-9H,15H2,1-3H3.
What are the key properties of methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 120841371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).