[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate

C14H13N3O5 — CID 97327760

IUPAC[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate
SMILESCc1nnc([C@H](C)OC(=O)c2cccc3c2oc(=O)n3C)o1
InChIInChI=1S/C14H13N3O5/c1-7(12-16-15-8(2)21-12)20-13(18)9-5-4-6-10-11(9)22-14(19)17(10)3/h4-7H,1-3H3/t7-/m0/s1
InChIKeyGRWDXHYMXYLKCT-ZETCQYMHSA-N
MW303.27 g/mol
LogP1.74
Rot. Bonds3

About [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate

[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate (PubChem CID 97327760) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate
PubChem CID97327760
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate
SMILESCc1nnc([C@H](C)OC(=O)c2cccc3c2oc(=O)n3C)o1
InChIInChI=1S/C14H13N3O5/c1-7(12-16-15-8(2)21-12)20-13(18)9-5-4-6-10-11(9)22-14(19)17(10)3/h4-7H,1-3H3/t7-/m0/s1
InChIKeyGRWDXHYMXYLKCT-ZETCQYMHSA-N
XLogP1.74
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate?
The IUPAC name of [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate (CID 97327760) is [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate is Cc1nnc([C@H](C)OC(=O)c2cccc3c2oc(=O)n3C)o1.
What is the InChIKey of [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate?
The InChIKey is GRWDXHYMXYLKCT-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-7(12-16-15-8(2)21-12)20-13(18)9-5-4-6-10-11(9)22-14(19)17(10)3/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate?
[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 97327760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).