[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate

C46H73FN4O8 — CID 139317062

IUPAC[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(F)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c2OC(=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C46H73FN4O8/c1-39(2)18-26(19-40(3,4)48-39)35(52)56-31-17-30(47)32(57-36(53)27-20-41(5,6)49-42(7,8)21-27)34(59-38(55)29-24-45(13,14)51-46(15,16)25-29)33(31)58-37(54)28-22-43(9,10)50-44(11,12)23-28/h17,26-29,48-51H,18-25H2,1-16H3
InChIKeyMIOWPYXQJVGDCG-UHFFFAOYSA-N
MW829.11 g/mol
LogP7.67
Rot. Bonds8

About [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate

[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 139317062) has the molecular formula C46H73FN4O8 and a molecular weight of 829.11 g/mol. Its IUPAC name is [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID139317062
Molecular FormulaC46H73FN4O8
Molecular Weight829.11 g/mol
Exact Mass828.54
IUPAC Name[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(F)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c2OC(=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C46H73FN4O8/c1-39(2)18-26(19-40(3,4)48-39)35(52)56-31-17-30(47)32(57-36(53)27-20-41(5,6)49-42(7,8)21-27)34(59-38(55)29-24-45(13,14)51-46(15,16)25-29)33(31)58-37(54)28-22-43(9,10)50-44(11,12)23-28/h17,26-29,48-51H,18-25H2,1-16H3
InChIKeyMIOWPYXQJVGDCG-UHFFFAOYSA-N
XLogP7.67
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate (CID 139317062) is [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate is CC1(C)CC(C(=O)Oc2cc(F)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(OC(=O)C3CC(C)(C)NC(C)(C)C3)c2OC(=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is MIOWPYXQJVGDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73FN4O8/c1-39(2)18-26(19-40(3,4)48-39)35(52)56-31-17-30(47)32(57-36(53)27-20-41(5,6)49-42(7,8)21-27)34(59-38(55)29-24-45(13,14)51-46(15,16)25-29)33(31)58-37(54)28-22-43(9,10)50-44(11,12)23-28/h17,26-29,48-51H,18-25H2,1-16H3.
What are the key properties of [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate?
[5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 829.11 g/mol, XLogP of 7.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 2,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 139317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).