(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate

C16H23NO9 — CID 74930201

IUPAC(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1C(C)=O
InChIInChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3
InChIKeyUWAXKEPCPIIJKB-UHFFFAOYSA-N
MW373.36 g/mol
LogP-0.42
Rot. Bonds5

About (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate

(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate (PubChem CID 74930201) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate
PubChem CID74930201
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1C(C)=O
InChIInChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3
InChIKeyUWAXKEPCPIIJKB-UHFFFAOYSA-N
XLogP-0.42
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.42
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-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate?
The IUPAC name of (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate (CID 74930201) is (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate.
What is the SMILES notation for (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate?
The canonical SMILES for (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate is CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1C(C)=O.
What is the InChIKey of (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate?
The InChIKey is UWAXKEPCPIIJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3.
What are the key properties of (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate?
(1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate has a molecular weight of 373.36 g/mol, XLogP of -0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate is sourced from PubChem (CID 74930201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).