3-(Methoxycarbonyl)bicyclo(1.1.1)pentane-1-carboxylic acid

C₈H₁₀O₄CAS 83249-10-9170.16 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

4 names

1-Methyl bicyclo[1.1.1]pentane-1,3-dicarboxylate
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 3-(Methoxycarbonyl)bicyclo(1.1.1)pentane-1-carboxylic acid

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 Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-660 % similar 1,1-Cyclopropanedicarboxylic acid monomethyl ester113020-21-658 % similar Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate1459-96-754 % similar Bicyclo(2.2.1)heptane-1,4-dicarboxylic acid15544-51-150 % similar Adamantane-1-carboxylic acid methyl ester711-01-345 % similar 4-Aminobicyclo[2.2.2]octane-1-carboxylic acid methyl ester135908-33-744 % 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 Ethylene 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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