[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

• ChemBase ID: 207056
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: [C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)([C@@H](O)C)(C(C)C)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O
• InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1
• InChIKey: SFVVQRJOGUKCEG-XTWPYSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• IUPAC Traditional name: indicine

Database IDs

• PubChem SID: 164262966
• PubChem CID: 73614

CALCULATED PROPERTIES

• Acid pKa: 11.342358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.582356
• LogD (pH = 7.4): -0.8483171
• Log P: -0.291115
• Molar Refractivity: 77.9425 cm^3
• Polarizability: 30.860113 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds