3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate

C50H81FN4O10 — CID 139317118

IUPAC3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C50H81FN4O10/c1-43(2)22-30(23-44(3,4)52(43)17)62-39(56)34-21-35(40(57)63-32-26-47(9,10)54(60-19)48(11,12)27-32)38(51)37(42(59)65-33-28-49(13,14)55(61-20)50(15,16)29-33)36(34)41(58)64-31-24-45(5,6)53(18)46(7,8)25-31/h21,30-33H,22-29H2,1-20H3
InChIKeyQZBGDTWMLJZHPQ-UHFFFAOYSA-N
MW917.21 g/mol
LogP8.92
Rot. Bonds10

About 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate

3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate (PubChem CID 139317118) has the molecular formula C50H81FN4O10 and a molecular weight of 917.21 g/mol. Its IUPAC name is 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate.

Molecular Properties

Compound Name3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
PubChem CID139317118
Molecular FormulaC50H81FN4O10
Molecular Weight917.21 g/mol
Exact Mass916.59
IUPAC Name3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C50H81FN4O10/c1-43(2)22-30(23-44(3,4)52(43)17)62-39(56)34-21-35(40(57)63-32-26-47(9,10)54(60-19)48(11,12)27-32)38(51)37(42(59)65-33-28-49(13,14)55(61-20)50(15,16)29-33)36(34)41(58)64-31-24-45(5,6)53(18)46(7,8)25-31/h21,30-33H,22-29H2,1-20H3
InChIKeyQZBGDTWMLJZHPQ-UHFFFAOYSA-N
XLogP8.92
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.21
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The IUPAC name of 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate (CID 139317118) is 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate.
What is the SMILES notation for 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The canonical SMILES for 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate is CON1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(C)C(C)(C)C3)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C.
What is the InChIKey of 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The InChIKey is QZBGDTWMLJZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81FN4O10/c1-43(2)22-30(23-44(3,4)52(43)17)62-39(56)34-21-35(40(57)63-32-26-47(9,10)54(60-19)48(11,12)27-32)38(51)37(42(59)65-33-28-49(13,14)55(61-20)50(15,16)29-33)36(34)41(58)64-31-24-45(5,6)53(18)46(7,8)25-31/h21,30-33H,22-29H2,1-20H3.
What are the key properties of 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate has a molecular weight of 917.21 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate is sourced from PubChem (CID 139317118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).