Chemical : (1R,2R)-1-Amino-2-(propan-2-yl)cyclobutane-1-carboxylic acid
Casrn : 587829-80-9 |
MolName : (1R,2R)-1-Amino-2-(propan-2-yl)cyclobutane-1-carboxylic acid |
MolecularFormula : C8H15NO2 |
Smiles : CC(C)[C@@H](CC1)[C@]1(C(O)=O)N |
InChI : InChI=1S/C8H15NO2/c1-5(2)6-3-4-8(6,9)7(10)11/h5-6H,3-4,9H2,1-2H3,(H,10,11)/t6-,8-/m1/s1 |
InChIK : HNRQBBKTHMRMKN-HTRCEHHLSA-N |
CanonicalSyTyLFy : f8fe948fecb9031 |
TotalMolweight : 157.212 |
Molweight : 157.212 |
MonoisotopicMass : 157.110279 |
CLogP : -1.645 |
CLogS : -1.461 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 120.07 |
Relative PSA : 0.34488 |
PolarSurfaceArea : 63.32 |
Druglikeness : -7.2384 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.6062 |
Molecular Complexity : 0.76133 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |