(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate

C16H30ClNO2 — CID 122606109

IUPAC(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C)N(Cl)C(C)(C)C1
InChIInChI=1S/C16H30ClNO2/c1-9-13(2,3)12(19)20-16(8)10-14(4,5)18(17)15(6,7)11-16/h9-11H2,1-8H3
InChIKeyHUVDFTYPHVWWSX-UHFFFAOYSA-N
MW303.87 g/mol
LogP4.53
Rot. Bonds3

About (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate

(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate (PubChem CID 122606109) has the molecular formula C16H30ClNO2 and a molecular weight of 303.87 g/mol. Its IUPAC name is (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
PubChem CID122606109
Molecular FormulaC16H30ClNO2
Molecular Weight303.87 g/mol
Exact Mass303.20
IUPAC Name(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C)N(Cl)C(C)(C)C1
InChIInChI=1S/C16H30ClNO2/c1-9-13(2,3)12(19)20-16(8)10-14(4,5)18(17)15(6,7)11-16/h9-11H2,1-8H3
InChIKeyHUVDFTYPHVWWSX-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate (CID 122606109) is (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(C)(C)N(Cl)C(C)(C)C1.
What is the InChIKey of (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The InChIKey is HUVDFTYPHVWWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO2/c1-9-13(2,3)12(19)20-16(8)10-14(4,5)18(17)15(6,7)11-16/h9-11H2,1-8H3.
What are the key properties of (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate has a molecular weight of 303.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 122606109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).