Common name
[(2R)-but-3-yn-2-yl] carbamate
IUPAC name
[(2R)-but-3-yn-2-yl] carbamate
SMILES
C#C[C@@H](C)OC(=O)N
Common name
[(2R)-but-3-yn-2-yl] carbamate
IUPAC name
[(2R)-but-3-yn-2-yl] carbamate
SMILES
C#C[C@@H](C)OC(=O)N
INCHI
InChI=1S/C5H7NO2/c1-3-4(2)8-5(6)7/h1,4H,2H3,(H2,6,7)/t4-/m1/s1
FORMULA
C5H7NO2
Common name
[(2R)-but-3-yn-2-yl] carbamate
IUPAC name
[(2R)-but-3-yn-2-yl] carbamate
Molecular weight
113.115
clogP
-0.394
clogS
0.330
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02488 | chlorbufam |
|
Herbicide | Herbicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y2u_ligand_1_1.mol2 | 4y2u | 0.681818 | -6.72 | C(C)(C)(C)OC(=O)N | 8 |
| 1q6k_ligand_1_2.mol2 | 1q6k | 0.681818 | -6.59 | C(C)(C)(C)OC(=O)N | 8 |
| 1m0b_ligand_1_0.mol2 | 1m0b | 0.681818 | -6.38 | O=C(OC(C)(C)C)N | 8 |
| 1zsr_ligand_1_0.mol2 | 1zsr | 0.681818 | -6.37 | O=C(OC(C)(C)C)N | 8 |
| 1zsf_ligand_1_0.mol2 | 1zsf | 0.681818 | -6.36 | O=C(OC(C)(C)C)N | 8 |
| 1iiq_ligand_1_0.mol2 | 1iiq | 0.681818 | -6.34 | O=C(OC(C)(C)C)N | 8 |
| 1lzq_ligand_1_0.mol2 | 1lzq | 0.681818 | -6.34 | O=C(OC(C)(C)C)N | 8 |
135 ,
14
