tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate

C21H37F2N2O6P — CID 156545695

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37F2N2O6P/c1-6-28-32(27,29-7-2)16(20(26)30-21(3,4)5)15-19-24-18(25-31-19)14-12-10-8-9-11-13-17(22)23/h16-17H,6-15H2,1-5H3
InChIKeyQNZHMZMSWZKFHL-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.74
Rot. Bonds16

About tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156545695) has the molecular formula C21H37F2N2O6P and a molecular weight of 482.51 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156545695
Molecular FormulaC21H37F2N2O6P
Molecular Weight482.51 g/mol
Exact Mass482.24
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37F2N2O6P/c1-6-28-32(27,29-7-2)16(20(26)30-21(3,4)5)15-19-24-18(25-31-19)14-12-10-8-9-11-13-17(22)23/h16-17H,6-15H2,1-5H3
InChIKeyQNZHMZMSWZKFHL-UHFFFAOYSA-N
XLogP5.74
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 156545695) is tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is QNZHMZMSWZKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N2O6P/c1-6-28-32(27,29-7-2)16(20(26)30-21(3,4)5)15-19-24-18(25-31-19)14-12-10-8-9-11-13-17(22)23/h16-17H,6-15H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 482.51 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156545695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).