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

C24H40NO4P — CID 19878529

IUPACmethyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N1
InChIInChI=1S/C24H40NO4P/c1-10-24(11-2)16-28-30(25-24)29-21-18(22(3,4)5)14-17(12-13-20(26)27-9)15-19(21)23(6,7)8/h14-15,25H,10-13,16H2,1-9H3
InChIKeyITKCRQNYYGVMQJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.17
Rot. Bonds7

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

methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (PubChem CID 19878529) has the molecular formula C24H40NO4P and a molecular weight of 437.56 g/mol. Its IUPAC name is methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
PubChem CID19878529
Molecular FormulaC24H40NO4P
Molecular Weight437.56 g/mol
Exact Mass437.27
IUPAC Namemethyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N1
InChIInChI=1S/C24H40NO4P/c1-10-24(11-2)16-28-30(25-24)29-21-18(22(3,4)5)14-17(12-13-20(26)27-9)15-19(21)23(6,7)8/h14-15,25H,10-13,16H2,1-9H3
InChIKeyITKCRQNYYGVMQJ-UHFFFAOYSA-N
XLogP6.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.17
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-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (CID 19878529) is methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is CCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N1.
What is the InChIKey of methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The InChIKey is ITKCRQNYYGVMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40NO4P/c1-10-24(11-2)16-28-30(25-24)29-21-18(22(3,4)5)14-17(12-13-20(26)27-9)15-19(21)23(6,7)8/h14-15,25H,10-13,16H2,1-9H3.
What are the key properties of methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate has a molecular weight of 437.56 g/mol, XLogP of 6.17, 7 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-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 19878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).