(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 66795966
(11-oxo-10-prop-2-enoyl-10-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-4-yl) acetate
CID 58165477
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
[2-(2-acetyloxy-4-oxoazetidin-1-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(3-fluoro-7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(10-fluoro-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(10-hydroxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 159771944
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 59164741
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219

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).