chempirical

1-Methyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

C8H10O4CAS 83249-10-9170.16 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C8H10O4
Molar mass
170.16 g/mol
Exact mass
170.0579 Da
Melting point
138–139 °C
logP
0.41Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
83249-10-9
SMILES
COC(=O)C12CC(C(=O)O)(C1)C2
InChIKey
UJZHYIMESNWEQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid, 1-methyl ester
  • Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid, monomethyl ester
  • 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Work with 1-Methyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate18720-35-972 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-860 % similar 1,1-Cyclopropanedicarboxylic acid monomethyl ester113020-21-658 % similar Dimethyl 1,1-cyclopropanedicarboxylate6914-71-243 % similar 1,3-Adamantanedicarboxylic acid39269-10-842 % similar 1-Methyl 2,2-dimethylbutanedioate32980-26-042 % similar Methyl 3-hydroxy-2,2-dimethylpropanoate14002-80-341 % similar Methyl 2-hydroxyisobutyrate2110-78-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Dimethoxyhydroquinone15233-65-5 1,4-Diacetoxy-2-butyne1573-17-7 γ-Butyrolactone methacrylate195000-66-9 Rel-(1R,2S)-4-cyclohexene-1,2-dicarboxylic acid2305-26-2 Polyethylene glycol diacrylate26570-48-9 4-Acetoxy-2,5-dimethyl-3(2H)furanone4166-20-5 Diethyl squarate5231-87-8 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione5617-70-9

Elsewhere

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