1-Methoxymethyl-1,2-dehydro-8alpha-pyrrolizidine
PubChem CID: 91753264
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| Compound Synonyms | GINGABFMWWPYLM-VIFPVBQESA-N, 1-Methoxymethyl-1,2-dehydro-8.alpha.-pyrrolizidine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | COCC=CCN[C@H]5CCC5 |
| Heavy Atom Count | 11.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H15NO |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | GINGABFMWWPYLM-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | supinidine methyl ether |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC |
| Compound Name | 1-Methoxymethyl-1,2-dehydro-8alpha-pyrrolizidine |
| Exact Mass | 153.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 153.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H15NO/c1-11-7-8-4-6-10-5-2-3-9(8)10/h4,9H,2-3,5-7H2,1H3/t9-/m0/s1 |
| Smiles | COCC1=CCN2[C@H]1CCC2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Trifoliastrum (Plant) Rel Props:Reference:ISBN:9788185042053