(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate

• ChemBase ID: 130347
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?
• InChIKey: ZTVIKZXZYLEVOL-MCOXGKPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: homotropine
• Synonyms: Homatropine

Database IDs

• CAS Number: 87-00-3
• PubChem SID: 162224626
• PubChem CID: 5282593; 6321423
• ATC CODE: S01FA05; A02BX03
• CHEMBL: 1233442
• Chemspider ID: 16498795
• DrugBank ID: DB00725
• Unique Ingredient Identifier: 8QS6WCL55Z
• Wikipedia Title: Homatropine
• Medline Plus: a601006

CALCULATED PROPERTIES

• Acid pKa: 11.992152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.757473
• LogD (pH = 7.4): -0.38312137
• Log P: 1.5938674
• Molar Refractivity: 75.8054 cm^3
• Polarizability: 30.19051 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true