3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid

C23H38NO4P — CID 57136629

IUPAC3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1OP1OCCN1C(C)(C)C
InChIInChI=1S/C23H38NO4P/c1-21(2,3)17-14-16(10-11-19(25)26)15-18(22(4,5)6)20(17)28-29-24(12-13-27-29)23(7,8)9/h14-15H,10-13H2,1-9H3,(H,25,26)
InChIKeyHASRGFYDFNFKEE-UHFFFAOYSA-N
MW423.53 g/mol
LogP6.04
Rot. Bonds5

About 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid

3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid (PubChem CID 57136629) has the molecular formula C23H38NO4P and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid
PubChem CID57136629
Molecular FormulaC23H38NO4P
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1OP1OCCN1C(C)(C)C
InChIInChI=1S/C23H38NO4P/c1-21(2,3)17-14-16(10-11-19(25)26)15-18(22(4,5)6)20(17)28-29-24(12-13-27-29)23(7,8)9/h14-15H,10-13H2,1-9H3,(H,25,26)
InChIKeyHASRGFYDFNFKEE-UHFFFAOYSA-N
XLogP6.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
CID 2841192
3-tert-Butyl-2-(2,6-di-tert-butyl-4-methylphenoxy)-1,3,2-oxazaphospholidine
CID 14228111
2-(Dimethylamino)ethyl 3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoate hydrochloride
CID 2841191
3-Tert-butyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-oxazaphospholidine
CID 14228112
3-Tert-butyl-2-(2,4-ditert-butylphenoxy)-1,3,2-oxazaphospholidine
CID 14228113
Octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
CID 14228115
6-Methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate
CID 19742190
Methyl 3-[3,5-ditert-butyl-4-[(4,4-dimethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
CID 19878525
Octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate
CID 19878527
Methyl 3-[3,5-ditert-butyl-4-[(4,4-diethyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
CID 19878529
Octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate
CID 19878533
Octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate
CID 21271300

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid (CID 57136629) is 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1OP1OCCN1C(C)(C)C.
What is the InChIKey of 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is HASRGFYDFNFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO4P/c1-21(2,3)17-14-16(10-11-19(25)26)15-18(22(4,5)6)20(17)28-29-24(12-13-27-29)23(7,8)9/h14-15H,10-13H2,1-9H3,(H,25,26).
What are the key properties of 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid?
3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 423.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 57136629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).