(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate

C12H15NO4 — CID 170264720

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
SMILESO=C(CN1CC1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15NO4/c14-9(5-13-1-2-13)16-10-6-3-7-8(4-6)12(15)17-11(7)10/h6-8,10-11H,1-5H2
InChIKeyVGEFACBYZYTYEQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP-0.20
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate (PubChem CID 170264720) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
PubChem CID170264720
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
SMILESO=C(CN1CC1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15NO4/c14-9(5-13-1-2-13)16-10-6-3-7-8(4-6)12(15)17-11(7)10/h6-8,10-11H,1-5H2
InChIKeyVGEFACBYZYTYEQ-UHFFFAOYSA-N
XLogP-0.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate (CID 170264720) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate is O=C(CN1CC1)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate?
The InChIKey is VGEFACBYZYTYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9(5-13-1-2-13)16-10-6-3-7-8(4-6)12(15)17-11(7)10/h6-8,10-11H,1-5H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate has a molecular weight of 237.25 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate is sourced from PubChem (CID 170264720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).