tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate

C20H37N2O6P — CID 156537694

IUPACtert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCCCCCCCc1noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n1
InChIInChI=1S/C20H37N2O6P/c1-7-10-11-12-13-14-17-21-18(28-22-17)15-16(19(23)27-20(4,5)6)29(24,25-8-2)26-9-3/h16H,7-15H2,1-6H3
InChIKeySTQHFVBSCPYOKE-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.10
Rot. Bonds14

About tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate

tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 156537694) has the molecular formula C20H37N2O6P and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID156537694
Molecular FormulaC20H37N2O6P
Molecular Weight432.50 g/mol
Exact Mass432.24
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCCCCCCCc1noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n1
InChIInChI=1S/C20H37N2O6P/c1-7-10-11-12-13-14-17-21-18(28-22-17)15-16(19(23)27-20(4,5)6)29(24,25-8-2)26-9-3/h16H,7-15H2,1-6H3
InChIKeySTQHFVBSCPYOKE-UHFFFAOYSA-N
XLogP5.10
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.10
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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Related Compounds

tert-butyl 2-diethoxyphosphoryl-3-[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 156545695
tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane
CID 156800073
tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
CID 156800113
tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 156545790
tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752
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
tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
CID 156545678
tert-butyl 2-diethoxyphosphoryl-3-[3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 170637036
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
CID 156545814
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate (CID 156537694) is tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate is CCCCCCCc1noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n1.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is STQHFVBSCPYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O6P/c1-7-10-11-12-13-14-17-21-18(28-22-17)15-16(19(23)27-20(4,5)6)29(24,25-8-2)26-9-3/h16H,7-15H2,1-6H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate?
tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 432.50 g/mol, XLogP of 5.10, 14 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-heptyl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 156537694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).