Formamide, N-[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]-
PubChem CID: 12254997
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| Compound Synonyms | 81626-21-3, Formamide, N-[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]-, (-)-N-formylnorephedrine, SCHEMBL12806484, DTXSID60482641 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | O=CN[C@@H][C@H]cccccc6))))))O))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]formamide |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QFNZWJWWABAZNV-PSASIEDQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)n-formylnorephedrine |
| Esol Class | Very soluble |
| Functional Groups | CNC=O, CO |
| Compound Name | Formamide, N-[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]- |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 179.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)/t8-,10-/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC=CC=C1)O)NC=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042138