(2S)-2-hydroxy-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide
PubChem CID: 124355628
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-hydroxy-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSSIVXBCHJDPDR-ZKIBYTKZSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.919 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.676 |
| Compound Name | (2S)-2-hydroxy-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2178296782608697 |
| Inchi | InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18-/m0/s1 |
| Smiles | CC[C@@](C)(C(=O)N[C@@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients