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

C20H23NO4 — CID 3732703

IUPACbutyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H23NO4/c1-2-3-10-25-20(24)14-6-4-5-7-15(14)21-18(22)16-12-8-9-13(11-12)17(16)19(21)23/h4-7,12-13,16-17H,2-3,8-11H2,1H3
InChIKeyPZZUCVRMIQLIRS-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.18
Rot. Bonds5

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

butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3732703) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namebutyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3732703
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebutyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H23NO4/c1-2-3-10-25-20(24)14-6-4-5-7-15(14)21-18(22)16-12-8-9-13(11-12)17(16)19(21)23/h4-7,12-13,16-17H,2-3,8-11H2,1H3
InChIKeyPZZUCVRMIQLIRS-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3732703) is butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is CCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is PZZUCVRMIQLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-10-25-20(24)14-6-4-5-7-15(14)21-18(22)16-12-8-9-13(11-12)17(16)19(21)23/h4-7,12-13,16-17H,2-3,8-11H2,1H3.
What are the key properties of butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
butyl 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 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3732703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).