(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate

C30H45FN2O6 — CID 118874516

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(C3OCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CO3)cc2F)CC(C)(C)N1
InChIInChI=1S/C30H45FN2O6/c1-27(2)12-20(13-28(3,4)32-27)38-24(34)19-16-36-26(37-17-19)18-9-10-22(23(31)11-18)25(35)39-21-14-29(5,6)33-30(7,8)15-21/h9-11,19-21,26,32-33H,12-17H2,1-8H3
InChIKeyNUDMGPXSTCJCMI-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.81
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate

(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate (PubChem CID 118874516) has the molecular formula C30H45FN2O6 and a molecular weight of 548.70 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate
PubChem CID118874516
Molecular FormulaC30H45FN2O6
Molecular Weight548.70 g/mol
Exact Mass548.33
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(C3OCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CO3)cc2F)CC(C)(C)N1
InChIInChI=1S/C30H45FN2O6/c1-27(2)12-20(13-28(3,4)32-27)38-24(34)19-16-36-26(37-17-19)18-9-10-22(23(31)11-18)25(35)39-21-14-29(5,6)33-30(7,8)15-21/h9-11,19-21,26,32-33H,12-17H2,1-8H3
InChIKeyNUDMGPXSTCJCMI-UHFFFAOYSA-N
XLogP4.81
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate (CID 118874516) is (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate is CC1(C)CC(OC(=O)c2ccc(C3OCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CO3)cc2F)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate?
The InChIKey is NUDMGPXSTCJCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN2O6/c1-27(2)12-20(13-28(3,4)32-27)38-24(34)19-16-36-26(37-17-19)18-9-10-22(23(31)11-18)25(35)39-21-14-29(5,6)33-30(7,8)15-21/h9-11,19-21,26,32-33H,12-17H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate?
(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate has a molecular weight of 548.70 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 118874516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).