1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, 2,6-dimethylcarbanilate (ester)
Basic information
- CAS
29364-15-6- Standard SMILES
Cc1cccc(C)c1NC(=O)OC1C[C@H]2CC[C@@H](C1)N2C- InChIKey
QEBGODUOIZYKNL-FICVDOATSA-N- Molecular formula
- C17H24N2O2
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.18377801
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, 2,6-dimethylcarbanilate (ester)
- IUPAC
- [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-(2,6-dimethylphenyl)carbamate
- English name
- Brn 1544964
- Molecular formula
- C17H24N2O2
- Molecular weight
- 288.39
Names & synonyms
BRN 15449641-alpha-H,5-alpha-H-Tropan-3-alpha-ol, 2,6-dimethylcarbanilate (ester)1-alpha-H,5-alpha-H-Tropan-3-beta-ol, 2,6-dimethylcarbanilate (ester)29364-15-629364-20-3(2,6-dimethyl-phenyl)-carbamic acid tropan-3-yl ester1αH,5αH-Tropan-3α-ol, 2,6-dimethylcarbanilate (ester) (8CI)
Database identifiers
- CAS
29364-15-6、29364-20-3- PubChem CID
- 207221
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Boiling point
- 362.5 · 362.5±42.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 13.58 · 13.58±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
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Compound notes
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