(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

C21H25NO4 — CID 2940438

IUPAC(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESCC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)14-6-8-15(9-7-14)26-16(23)11-22-19(24)17-12-4-5-13(10-12)18(17)20(22)25/h6-9,12-13,17-18H,4-5,10-11H2,1-3H3
InChIKeyZLZMHNGIPXOUOI-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.92
Rot. Bonds3

About (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (PubChem CID 2940438) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
PubChem CID2940438
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESCC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)14-6-8-15(9-7-14)26-16(23)11-22-19(24)17-12-4-5-13(10-12)18(17)20(22)25/h6-9,12-13,17-18H,4-5,10-11H2,1-3H3
InChIKeyZLZMHNGIPXOUOI-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The IUPAC name of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (CID 2940438) is (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.
What is the SMILES notation for (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The canonical SMILES for (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is CC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The InChIKey is ZLZMHNGIPXOUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)14-6-8-15(9-7-14)26-16(23)11-22-19(24)17-12-4-5-13(10-12)18(17)20(22)25/h6-9,12-13,17-18H,4-5,10-11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate has a molecular weight of 355.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is sourced from PubChem (CID 2940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).