Chemical : (1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylic acid
Casrn : 159622-10-3 |
MolName : (1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylic acid |
MolecularFormula : C11H17NO4 |
Smiles : CC(C)(C)OC(N[C@](C1)([C@@H]1C=C)C(O)=O)=O |
InChI : InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11+/m0/s1 |
InChIK : RFAQWADNTLIWMG-WRWORJQWSA-N |
CanonicalSyTyLFy : 88b79ce44e99e4c1 |
TotalMolweight : 227.259 |
Molweight : 227.259 |
MonoisotopicMass : 227.115759 |
CLogP : 1.0936 |
CLogS : -2.27 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 171.71 |
Relative PSA : 0.35315 |
PolarSurfaceArea : 75.63 |
Druglikeness : -75.382 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.59861 |
Molecular Complexity : 0.64904 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
2 Click to Load Molecule - (1R,2S)-1-[(tert-Butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylic acid
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