methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate

C12H16O3 — CID 10584475

IUPACmethyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
SMILESC=C1C[C@]2(C(=O)OC)CCCC[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-8-7-12(11(14)15-2)6-4-3-5-9(8)10(12)13/h9H,1,3-7H2,2H3/t9-,12-/m1/s1
InChIKeyMNNCSRXMVAINBR-BXKDBHETSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds1

About methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate

methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate (PubChem CID 10584475) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
PubChem CID10584475
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
SMILESC=C1C[C@]2(C(=O)OC)CCCC[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-8-7-12(11(14)15-2)6-4-3-5-9(8)10(12)13/h9H,1,3-7H2,2H3/t9-,12-/m1/s1
InChIKeyMNNCSRXMVAINBR-BXKDBHETSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate with MolForge

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Related Compounds

methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
CID 54892504
methyl 9-oxo-2-azabicyclo[3.3.1]nonane-5-carboxylate
CID 105450661
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353103
methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967
dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
CID 155893158
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
CID 13479340
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate?
The IUPAC name of methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate (CID 10584475) is methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate is C=C1C[C@]2(C(=O)OC)CCCC[C@H]1C2=O.
What is the InChIKey of methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate?
The InChIKey is MNNCSRXMVAINBR-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-7-12(11(14)15-2)6-4-3-5-9(8)10(12)13/h9H,1,3-7H2,2H3/t9-,12-/m1/s1.
What are the key properties of methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate?
methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate is sourced from PubChem (CID 10584475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).