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

C16H23NO4 — CID 3742127

IUPACethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H23NO4/c1-4-21-16(20)13(8(2)3)17-14(18)11-9-5-6-10(7-9)12(11)15(17)19/h8-13H,4-7H2,1-3H3
InChIKeyRFGDWPHGINEGJJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.61
Rot. Bonds4

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

ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate (PubChem CID 3742127) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate
PubChem CID3742127
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H23NO4/c1-4-21-16(20)13(8(2)3)17-14(18)11-9-5-6-10(7-9)12(11)15(17)19/h8-13H,4-7H2,1-3H3
InChIKeyRFGDWPHGINEGJJ-UHFFFAOYSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.61
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 ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate (CID 3742127) is ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate?
The InChIKey is RFGDWPHGINEGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-21-16(20)13(8(2)3)17-14(18)11-9-5-6-10(7-9)12(11)15(17)19/h8-13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate?
ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methylbutanoate is sourced from PubChem (CID 3742127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).