tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate

C23H35N2O6P — CID 156800098

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C23CC4CC5CC(C2)C53C4)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N2O6P/c1-6-28-32(27,29-7-2)17(19(26)30-21(3,4)5)10-18-24-20(25-31-18)22-11-14-8-15-9-16(13-22)23(15,22)12-14/h14-17H,6-13H2,1-5H3
InChIKeyFYBWGFWOIHTSCN-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156800098) has the molecular formula C23H35N2O6P and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156800098
Molecular FormulaC23H35N2O6P
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C23CC4CC5CC(C2)C53C4)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N2O6P/c1-6-28-32(27,29-7-2)17(19(26)30-21(3,4)5)10-18-24-20(25-31-18)22-11-14-8-15-9-16(13-22)23(15,22)12-14/h14-17H,6-13H2,1-5H3
InChIKeyFYBWGFWOIHTSCN-UHFFFAOYSA-N
XLogP4.67
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.67
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-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 156800098) is tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(C23CC4CC5CC(C2)C53C4)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is FYBWGFWOIHTSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N2O6P/c1-6-28-32(27,29-7-2)17(19(26)30-21(3,4)5)10-18-24-20(25-31-18)22-11-14-8-15-9-16(13-22)23(15,22)12-14/h14-17H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 466.52 g/mol, XLogP of 4.67, 9 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-(3-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156800098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).