(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate

C12H13NO4 — CID 66656800

IUPAC(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(=O)OC1C(C#N)C2
InChIInChI=1S/C12H13NO4/c1-6(2)12(15)17-10-7-3-8(5-13)11(10)16-9(14)4-7/h7-8,10-11H,1,3-4H2,2H3
InChIKeyINCGWLAZSQUCPT-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.95
Rot. Bonds2

About (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate

(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate (PubChem CID 66656800) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
PubChem CID66656800
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(=O)OC1C(C#N)C2
InChIInChI=1S/C12H13NO4/c1-6(2)12(15)17-10-7-3-8(5-13)11(10)16-9(14)4-7/h7-8,10-11H,1,3-4H2,2H3
InChIKeyINCGWLAZSQUCPT-UHFFFAOYSA-N
XLogP0.95
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate with MolForge

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Related Compounds

(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
CID 147186054
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
2-adamantyl 2-methylprop-2-enoate
CID 12039948
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132

Frequently Asked Questions

What is the IUPAC name of (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate (CID 66656800) is (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC(=O)OC1C(C#N)C2.
What is the InChIKey of (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The InChIKey is INCGWLAZSQUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-6(2)12(15)17-10-7-3-8(5-13)11(10)16-9(14)4-7/h7-8,10-11H,1,3-4H2,2H3.
What are the key properties of (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 66656800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).