2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C20H23NO4 — CID 3763617

IUPAC2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H23NO4/c1-11(2)10-25-20(24)14-5-3-4-6-15(14)21-18(22)16-12-7-8-13(9-12)17(16)19(21)23/h3-6,11-13,16-17H,7-10H2,1-2H3
InChIKeySQPYKOKJWNDWRA-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.03
Rot. Bonds4

About 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3763617) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3763617
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H23NO4/c1-11(2)10-25-20(24)14-5-3-4-6-15(14)21-18(22)16-12-7-8-13(9-12)17(16)19(21)23/h3-6,11-13,16-17H,7-10H2,1-2H3
InChIKeySQPYKOKJWNDWRA-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3763617) is 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is SQPYKOKJWNDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-11(2)10-25-20(24)14-5-3-4-6-15(14)21-18(22)16-12-7-8-13(9-12)17(16)19(21)23/h3-6,11-13,16-17H,7-10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3763617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).