(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate

C15H21NO9 — CID 540194

IUPAC(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate
SMILESCC(=O)OC1CN(C(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H21NO9/c1-7(17)16-6-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3
InChIKeyULSHQKIEAUZAKX-UHFFFAOYSA-N
MW359.33 g/mol
LogP-0.47
Rot. Bonds4

About (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate

(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate (PubChem CID 540194) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate
PubChem CID540194
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate
SMILESCC(=O)OC1CN(C(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H21NO9/c1-7(17)16-6-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3
InChIKeyULSHQKIEAUZAKX-UHFFFAOYSA-N
XLogP-0.47
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate?
The IUPAC name of (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate (CID 540194) is (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate.
What is the SMILES notation for (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate?
The canonical SMILES for (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate is CC(=O)OC1CN(C(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate?
The InChIKey is ULSHQKIEAUZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO9/c1-7(17)16-6-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3.
What are the key properties of (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate?
(1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate has a molecular weight of 359.33 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4,5,6-triacetyloxypiperidin-3-yl) acetate is sourced from PubChem (CID 540194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).