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

C12H15NO4 — CID 2883065

IUPACmethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESCOC(=O)CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C12H15NO4/c1-17-8(14)5-13-11(15)9-6-2-3-7(4-6)10(9)12(13)16/h6-7,9-10H,2-5H2,1H3
InChIKeyBSTSAQIPFUGFCF-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.19
Rot. Bonds2

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

methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (PubChem CID 2883065) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
PubChem CID2883065
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESCOC(=O)CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C12H15NO4/c1-17-8(14)5-13-11(15)9-6-2-3-7(4-6)10(9)12(13)16/h6-7,9-10H,2-5H2,1H3
InChIKeyBSTSAQIPFUGFCF-UHFFFAOYSA-N
XLogP0.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.19
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 methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The IUPAC name of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (CID 2883065) is methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.
What is the SMILES notation for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The canonical SMILES for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is COC(=O)CN1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The InChIKey is BSTSAQIPFUGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-8(14)5-13-11(15)9-6-2-3-7(4-6)10(9)12(13)16/h6-7,9-10H,2-5H2,1H3.
What are the key properties of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate has a molecular weight of 237.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is sourced from PubChem (CID 2883065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).