[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate

C48H77FN4O8 — CID 139317729

IUPAC[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCCN1C(C)(C)CC(C(=O)Oc2c(F)cc(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)CC1(C)C
InChIInChI=1S/C48H77FN4O8/c1-18-53-47(14,15)26-31(27-48(53,16)17)40(57)59-34-32(49)19-33(58-37(54)28-20-41(2,3)50-42(4,5)21-28)35(60-38(55)29-22-43(6,7)51-44(8,9)23-29)36(34)61-39(56)30-24-45(10,11)52-46(12,13)25-30/h19,28-31,50-52H,18,20-27H2,1-17H3
InChIKeyLOCXPUYQPSREKH-UHFFFAOYSA-N
MW857.16 g/mol
LogP8.41
Rot. Bonds9

About [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate

[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 139317729) has the molecular formula C48H77FN4O8 and a molecular weight of 857.16 g/mol. Its IUPAC name is [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID139317729
Molecular FormulaC48H77FN4O8
Molecular Weight857.16 g/mol
Exact Mass856.57
IUPAC Name[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCCN1C(C)(C)CC(C(=O)Oc2c(F)cc(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)CC1(C)C
InChIInChI=1S/C48H77FN4O8/c1-18-53-47(14,15)26-31(27-48(53,16)17)40(57)59-34-32(49)19-33(58-37(54)28-20-41(2,3)50-42(4,5)21-28)35(60-38(55)29-22-43(6,7)51-44(8,9)23-29)36(34)61-39(56)30-24-45(10,11)52-46(12,13)25-30/h19,28-31,50-52H,18,20-27H2,1-17H3
InChIKeyLOCXPUYQPSREKH-UHFFFAOYSA-N
XLogP8.41
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.16
LogP ≤ 58.41
H-Bond Donors ≤ 53
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 [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate (CID 139317729) is [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate is CCN1C(C)(C)CC(C(=O)Oc2c(F)cc(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)CC1(C)C.
What is the InChIKey of [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is LOCXPUYQPSREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77FN4O8/c1-18-53-47(14,15)26-31(27-48(53,16)17)40(57)59-34-32(49)19-33(58-37(54)28-20-41(2,3)50-42(4,5)21-28)35(60-38(55)29-22-43(6,7)51-44(8,9)23-29)36(34)61-39(56)30-24-45(10,11)52-46(12,13)25-30/h19,28-31,50-52H,18,20-27H2,1-17H3.
What are the key properties of [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate?
[6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 857.16 g/mol, XLogP of 8.41, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2,3,4-tris[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-ethyl-2,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 139317729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).