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

C28H31NO4 — CID 2941219

IUPAC(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESCC(C)(C)c1ccc(OC(=O)C(Cc2ccccc2)N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C28H31NO4/c1-28(2,3)20-11-13-21(14-12-20)33-27(32)22(15-17-7-5-4-6-8-17)29-25(30)23-18-9-10-19(16-18)24(23)26(29)31/h4-8,11-14,18-19,22-24H,9-10,15-16H2,1-3H3
InChIKeyRERBILWPBDDPLO-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.53
Rot. Bonds5

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

(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (PubChem CID 2941219) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
PubChem CID2941219
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESCC(C)(C)c1ccc(OC(=O)C(Cc2ccccc2)N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C28H31NO4/c1-28(2,3)20-11-13-21(14-12-20)33-27(32)22(15-17-7-5-4-6-8-17)29-25(30)23-18-9-10-19(16-18)24(23)26(29)31/h4-8,11-14,18-19,22-24H,9-10,15-16H2,1-3H3
InChIKeyRERBILWPBDDPLO-UHFFFAOYSA-N
XLogP4.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.53
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)-3-phenylpropanoate?
The IUPAC name of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (CID 2941219) is (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.
What is the SMILES notation for (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The canonical SMILES for (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is CC(C)(C)c1ccc(OC(=O)C(Cc2ccccc2)N2C(=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)-3-phenylpropanoate?
The InChIKey is RERBILWPBDDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-28(2,3)20-11-13-21(14-12-20)33-27(32)22(15-17-7-5-4-6-8-17)29-25(30)23-18-9-10-19(16-18)24(23)26(29)31/h4-8,11-14,18-19,22-24H,9-10,15-16H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
(4-tert-butylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate has a molecular weight of 445.56 g/mol, XLogP of 4.53, 5 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)-3-phenylpropanoate is sourced from PubChem (CID 2941219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).