Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester
PubChem CID: 158633
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| Compound Synonyms | 84306-92-3, Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, DTXSID101004614, (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate, 2-Hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid[[5,6,7,7a-tetrahydro-3H-pyrrolizin]-1-ylmethyl]ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCCC=O)OCC=CCNC5CCC5)))))))))))CO)C))O))C |
| Heavy Atom Count | 21.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | WNDKUMUAOQFAGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | curassavinine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester |
| Exact Mass | 297.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 297.39 |
| 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/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3 |
| Smiles | CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O |
| 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 Heliotropium Curassavicum (Plant) Rel Props:Reference:ISBN:9788185042114