tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate

C23H30F3N2O6P — CID 156545790

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3N2O6P/c1-6-31-35(30,32-7-2)17(19(29)33-21(3,4)5)14-18-27-20(28-34-18)22(12-13-22)15-8-10-16(11-9-15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3
InChIKeyJFIGQXINYPWBHZ-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.69
Rot. Bonds10

About tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156545790) has the molecular formula C23H30F3N2O6P and a molecular weight of 518.47 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156545790
Molecular FormulaC23H30F3N2O6P
Molecular Weight518.47 g/mol
Exact Mass518.18
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3N2O6P/c1-6-31-35(30,32-7-2)17(19(29)33-21(3,4)5)14-18-27-20(28-34-18)22(12-13-22)15-8-10-16(11-9-15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3
InChIKeyJFIGQXINYPWBHZ-UHFFFAOYSA-N
XLogP5.69
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 156545790) is tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JFIGQXINYPWBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N2O6P/c1-6-31-35(30,32-7-2)17(19(29)33-21(3,4)5)14-18-27-20(28-34-18)22(12-13-22)15-8-10-16(11-9-15)23(24,25)26/h8-11,17H,6-7,12-14H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 518.47 g/mol, XLogP of 5.69, 10 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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156545790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).