(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate

C29H33NO3 — CID 12068229

IUPAC(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-28(2)20-25(32-27(31)24-18-12-7-13-19-24)21-29(3,4)30(28)33-26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-19,25-26H,20-21H2,1-4H3
InChIKeyHVVYYJAWTSWDBL-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.59
Rot. Bonds6

About (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate

(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate (PubChem CID 12068229) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate.

Molecular Properties

Compound Name(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate
PubChem CID12068229
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-28(2)20-25(32-27(31)24-18-12-7-13-19-24)21-29(3,4)30(28)33-26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-19,25-26H,20-21H2,1-4H3
InChIKeyHVVYYJAWTSWDBL-UHFFFAOYSA-N
XLogP6.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate?
The IUPAC name of (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate (CID 12068229) is (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate.
What is the SMILES notation for (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate?
The canonical SMILES for (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate?
The InChIKey is HVVYYJAWTSWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-28(2)20-25(32-27(31)24-18-12-7-13-19-24)21-29(3,4)30(28)33-26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-19,25-26H,20-21H2,1-4H3.
What are the key properties of (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate?
(1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate has a molecular weight of 443.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate is sourced from PubChem (CID 12068229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).