Chemical : (1R,2R,3S,5R)-2-Amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
Casrn : 705948-99-8 |
MolName : (1R,2R,3S,5R)-2-Amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid |
MolecularFormula : C11H19NO2 |
Smiles : CC(C)([C@H](C1)C[C@@H]2C(O)=O)[C@@H]1[C@@]2(C)N |
InChI : InChI=1S/C11H19NO2/c1-10(2)6-4-7(9(13)14)11(3,12)8(10)5-6/h6-8H,4-5,12H2,1-3H3,(H,13,14)/t6-,7+,8+,11-/m0/s1 |
InChIK : RVNVDAUGIAPWLP-RFOGZPIASA-N |
CanonicalSyTyLFy : d9703efd8dfb7d90 |
TotalMolweight : 197.277 |
Molweight : 197.277 |
MonoisotopicMass : 197.141579 |
CLogP : -1.1295 |
CLogS : -2.044 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 141.74 |
Relative PSA : 0.29215 |
PolarSurfaceArea : 63.32 |
Druglikeness : -1.7171 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.28734 |
Molecular Complexity : 0.79048 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - (1R,2R,3S,5R)-2-Amino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
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