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[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

PubChem CID: 10197

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Compound Synonyms Echinatine, [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, FS-6695, G89272
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 90.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CC2CCCC2C1
Np Classifier Class Pyrrolizidine alkaloids
Deep Smiles O[C@H]CCN[C@H]5C=CC5))COC=O)C[C@@H]O)C))CC)C))O
Heavy Atom Count 21.0
Scaffold Graph Node Level C1CC2CCCN2C1
Isotope Atom Count 0.0
Molecular Complexity 436.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp -0.4
Gsk 4 400 Rule True
Molecular Formula C15H25NO5
Scaffold Graph Node Bond Level C1=CC2CCCN2C1
Inchi Key SFVVQRJOGUKCEG-RZUNFUDNSA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms echinatine
Esol Class Very soluble
Functional Groups CC=C(C)C, CN(C)C, CO, COC(C)=O
Compound Name [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Exact Mass 299.173
Formal Charge 0.0
Monoisotopic Mass 299.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 299.36
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
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
Smiles C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)O
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Ornithine alkaloids

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