[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H27N3O6 — CID 8949232

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)CCCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C20H27N3O6/c1-13(27-16(24)7-6-12-21-19(25)29-20(2,3)4)17-22-23-18(28-17)14-8-10-15(26-5)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,21,25)/t13-/m0/s1
InChIKeyBNHNORDYLADWAB-ZDUSSCGKSA-N
MW405.45 g/mol
LogP3.65
Rot. Bonds8

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8949232) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8949232
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)CCCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C20H27N3O6/c1-13(27-16(24)7-6-12-21-19(25)29-20(2,3)4)17-22-23-18(28-17)14-8-10-15(26-5)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,21,25)/t13-/m0/s1
InChIKeyBNHNORDYLADWAB-ZDUSSCGKSA-N
XLogP3.65
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735244
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578381
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201074
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405510
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 43033239
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065260
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9336180
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8949232) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(-c2nnc([C@H](C)OC(=O)CCCNC(=O)OC(C)(C)C)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BNHNORDYLADWAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-13(27-16(24)7-6-12-21-19(25)29-20(2,3)4)17-22-23-18(28-17)14-8-10-15(26-5)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,21,25)/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 405.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).