(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate

C16H19NO4 — CID 58165611

IUPAC(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
SMILESC=CC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21
InChIInChI=1S/C16H19NO4/c1-3-13(19)17-15-11(16(17)20)6-10-9-4-8(14(10)15)5-12(9)21-7(2)18/h3,8-12,14-15H,1,4-6H2,2H3
InChIKeyFBZBFMLJZVZEDB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.13
Rot. Bonds2

About (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate

(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate (PubChem CID 58165611) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate.

Molecular Properties

Compound Name(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
PubChem CID58165611
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
SMILESC=CC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21
InChIInChI=1S/C16H19NO4/c1-3-13(19)17-15-11(16(17)20)6-10-9-4-8(14(10)15)5-12(9)21-7(2)18/h3,8-12,14-15H,1,4-6H2,2H3
InChIKeyFBZBFMLJZVZEDB-UHFFFAOYSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate?
The IUPAC name of (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate (CID 58165611) is (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate.
What is the SMILES notation for (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate?
The canonical SMILES for (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate is C=CC(=O)N1C(=O)C2CC3C4CC(CC4OC(C)=O)C3C21.
What is the InChIKey of (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate?
The InChIKey is FBZBFMLJZVZEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-13(19)17-15-11(16(17)20)6-10-9-4-8(14(10)15)5-12(9)21-7(2)18/h3,8-12,14-15H,1,4-6H2,2H3.
What are the key properties of (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate?
(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate has a molecular weight of 289.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate is sourced from PubChem (CID 58165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).