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

C24H32F3N2O6P — CID 156537708

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(Cc2ccc(C3(C(F)(F)F)CC3)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32F3N2O6P/c1-6-32-36(31,33-7-2)18(21(30)34-22(3,4)5)15-20-28-19(29-35-20)14-16-8-10-17(11-9-16)23(12-13-23)24(25,26)27/h8-11,18H,6-7,12-15H2,1-5H3
InChIKeyMVNAHBRCAMHLMJ-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.77
Rot. Bonds11

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

tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156537708) has the molecular formula C24H32F3N2O6P and a molecular weight of 532.50 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156537708
Molecular FormulaC24H32F3N2O6P
Molecular Weight532.50 g/mol
Exact Mass532.20
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(Cc2ccc(C3(C(F)(F)F)CC3)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32F3N2O6P/c1-6-32-36(31,33-7-2)18(21(30)34-22(3,4)5)15-20-28-19(29-35-20)14-16-8-10-17(11-9-16)23(12-13-23)24(25,26)27/h8-11,18H,6-7,12-15H2,1-5H3
InChIKeyMVNAHBRCAMHLMJ-UHFFFAOYSA-N
XLogP5.77
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.77
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-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 156537708) is tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(Cc2ccc(C3(C(F)(F)F)CC3)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is MVNAHBRCAMHLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N2O6P/c1-6-32-36(31,33-7-2)18(21(30)34-22(3,4)5)15-20-28-19(29-35-20)14-16-8-10-17(11-9-16)23(12-13-23)24(25,26)27/h8-11,18H,6-7,12-15H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 532.50 g/mol, XLogP of 5.77, 11 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-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156537708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).