[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

C21H31NO4 — CID 22182242

IUPAC[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC(C)(C)C(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C21H31NO4/c1-19(2,3)18(24)26-22-20(4,5)13-16(14-21(22,6)7)25-17(23)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3
InChIKeyDQWKTZNETUAJHM-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.37
Rot. Bonds3

About [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (PubChem CID 22182242) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
PubChem CID22182242
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC(C)(C)C(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C21H31NO4/c1-19(2,3)18(24)26-22-20(4,5)13-16(14-21(22,6)7)25-17(23)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3
InChIKeyDQWKTZNETUAJHM-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (CID 22182242) is [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is CC(C)(C)C(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The InChIKey is DQWKTZNETUAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-19(2,3)18(24)26-22-20(4,5)13-16(14-21(22,6)7)25-17(23)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3.
What are the key properties of [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate has a molecular weight of 361.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 22182242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).