[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate

C15H19NO4 — CID 67963830

IUPAC[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C15H19NO4/c1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18/h8-12H,1,4-6H2,2-3H3
InChIKeyNPHRZHOIGFDTLG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.28
Rot. Bonds3

About [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate

[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 67963830) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
PubChem CID67963830
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C15H19NO4/c1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18/h8-12H,1,4-6H2,2-3H3
InChIKeyNPHRZHOIGFDTLG-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.28
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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Related Compounds

3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
CID 157276240
3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one
CID 67963869
1-(5-methyl-3-tricyclo[5.2.1.02,6]decanyl)ethyl 2-methylprop-2-enoate
CID 89057270
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852
propan-2-yl 2-methylprop-2-enoate
CID 146421311
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 67963852
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 6560858
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate (CID 67963830) is [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21.
What is the InChIKey of [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is NPHRZHOIGFDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18/h8-12H,1,4-6H2,2-3H3.
What are the key properties of [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 67963830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).