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

C13H21N3O5S — CID 665704

IUPACethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H21N3O5S/c1-6-19-9(17)7-22-12-16-15-10(20-12)8(2)14-11(18)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,18)/t8-/m0/s1
InChIKeyDKZPFMILBOPSLZ-QMMMGPOBSA-N
MW331.39 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 665704) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID665704
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H21N3O5S/c1-6-19-9(17)7-22-12-16-15-10(20-12)8(2)14-11(18)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,18)/t8-/m0/s1
InChIKeyDKZPFMILBOPSLZ-QMMMGPOBSA-N
XLogP2.31
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 665704) is ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DKZPFMILBOPSLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-6-19-9(17)7-22-12-16-15-10(20-12)8(2)14-11(18)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,18)/t8-/m0/s1.
What are the key properties of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 331.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 665704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).