methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate

C22H36NO4P — CID 19878525

IUPACmethyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OP2NC(C)(C)CO2)c(C(C)(C)C)c1
InChIInChI=1S/C22H36NO4P/c1-20(2,3)16-12-15(10-11-18(24)25-9)13-17(21(4,5)6)19(16)27-28-23-22(7,8)14-26-28/h12-13,23H,10-11,14H2,1-9H3
InChIKeyASCHDANDNKAJTD-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.39
Rot. Bonds5

About methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate

methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (PubChem CID 19878525) has the molecular formula C22H36NO4P and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
PubChem CID19878525
Molecular FormulaC22H36NO4P
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Namemethyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OP2NC(C)(C)CO2)c(C(C)(C)C)c1
InChIInChI=1S/C22H36NO4P/c1-20(2,3)16-12-15(10-11-18(24)25-9)13-17(21(4,5)6)19(16)27-28-23-22(7,8)14-26-28/h12-13,23H,10-11,14H2,1-9H3
InChIKeyASCHDANDNKAJTD-UHFFFAOYSA-N
XLogP5.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (CID 19878525) is methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(OP2NC(C)(C)CO2)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The InChIKey is ASCHDANDNKAJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO4P/c1-20(2,3)16-12-15(10-11-18(24)25-9)13-17(21(4,5)6)19(16)27-28-23-22(7,8)14-26-28/h12-13,23H,10-11,14H2,1-9H3.
What are the key properties of methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate has a molecular weight of 409.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 19878525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).