(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate

C14H17NO5 — CID 58186182

IUPAC(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1C2CC3C1OC(=O)C3(C)C2
InChIInChI=1S/C14H17NO5/c1-3-9(16)15-6-10(17)19-11-7-4-8-12(11)20-13(18)14(8,2)5-7/h3,7-8,11-12H,1,4-6H2,2H3,(H,15,16)
InChIKeyPGMJGMHWMVZDJK-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.17
Rot. Bonds4

About (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate

(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate (PubChem CID 58186182) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
PubChem CID58186182
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1C2CC3C1OC(=O)C3(C)C2
InChIInChI=1S/C14H17NO5/c1-3-9(16)15-6-10(17)19-11-7-4-8-12(11)20-13(18)14(8,2)5-7/h3,7-8,11-12H,1,4-6H2,2H3,(H,15,16)
InChIKeyPGMJGMHWMVZDJK-UHFFFAOYSA-N
XLogP0.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The IUPAC name of (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate (CID 58186182) is (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The canonical SMILES for (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OC1C2CC3C1OC(=O)C3(C)C2.
What is the InChIKey of (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The InChIKey is PGMJGMHWMVZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-9(16)15-6-10(17)19-11-7-4-8-12(11)20-13(18)14(8,2)5-7/h3,7-8,11-12H,1,4-6H2,2H3,(H,15,16).
What are the key properties of (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate has a molecular weight of 279.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 58186182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).