chempirical

1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O2CAS 154970-45-3194.27 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C12H18O2
Molar mass
194.27 g/mol
Exact mass
194.1307 Da
Boiling point
44–46 °C (at NaN Torr)
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
154970-45-3
SMILES
CC(C)(C)OC(=O)C1CC2C=CC1C2
InChIKey
BZBMBZJUNPMEBD-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3

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Names and synonyms

6 names
  • Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
  • 5-tert-Butoxycarbonylbicyclo[2.2.1]hept-2-ene
  • tert-Butyl 5-norbornene-2-carboxylate
  • Bicyclo[2,2,1 ]hept-5-ene-2-tert-butylcarboxylate
  • Norbornene carboxylic acid tert-butyl ester
  • tert-Butyl 2-norbornene-5-carboxylate

Work with 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

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

Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate6203-08-363 % similar Methyl (8,9,10-trinorborn-5-en-2-yl) ketone5063-03-650 % similar Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride27063-48-547 % similar 5-Norbornene-2-carboxylic acid120-74-146 % similar O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester5854-78-441 % similar L-Valine tert-butyl ester13211-31-941 % similar N-Boc-3,4-dehydro-L-proline methyl ester74844-93-240 % similar tert-Butyl Piperidine-4-carboxylate138007-24-640 % similar

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

Same formula

Hexylresorcinol136-77-6 4-(Hexyloxy)phenol18979-55-0 [2-(1-Ethoxyethoxy)ethyl]benzene2556-10-7 3,5-Di(propan-2-yl)phenyl hydroperoxide26762-93-6 α1,α1,α4,α4-Tetramethyl-1,4-benzenedimethanol2948-46-1 7,7'-Dioxa-3,3'-bi(bicyclo[4.1.0]heptane)37777-16-5 1-Adamantaneacetic acid4942-47-6 Sedanolide6415-59-4

Elsewhere

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