3-Tropanyl 4'-methyltropate
Basic information
- CAS
63978-26-7- Standard SMILES
Cc1ccc(C(CO)C(=O)OC2CC3CCC(C2)N3C)cc1- InChIKey
XFKXNUIIWKUVFV-UHFFFAOYSA-N- Molecular formula
- C18H25NO3
- Average molar mass
- 303.4 g/mol
- Monoisotopic mass
- 303.18344366
Names & identifiers
- Preferred name
- 3-Tropanyl 4'-methyltropate
- IUPAC
- (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-(4-methylphenyl)propanoate
- English name
- α-(Hydroxymethyl)-4-methylbenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]octan-3-yl ester
- Molecular formula
- C18H25NO3
- Molecular weight
- 303.4
Names & synonyms
63978-26-73-Tropanyl 4'-methyltropate4'-Methyltropic acid 3-tropanyl esterBRN 1491286Tropic acid, 4'-methyl-, 3-tropanyl esterDTXSID909814708-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 3-HYDROXY-2-(4-METHYLPHENYL)PROPANOATEalpha-(Hydroxymethyl)-4-methylbenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]octan-3-yl esterDB-309488α-(Hydroxymethyl)-4-methylbenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]octan-3-yl esterBenzeneacetic acid, α-(hydroxymethyl)-4-methyl-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Database identifiers
- CAS
63978-26-7- PubChem CID
- 115455
- DTXSID
DTXSID90981470- Nikkaji
- J96.557J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Boiling point
- 444.923 · 444.923±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.175 · 1.175±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.155 · 14.155±0.10(predicted)
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Compound notes
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