Chemical : (2R)-6-Oxopiperidine-2-carboxylic acid
Casrn : 72002-30-3 |
MolName : (2R)-6-Oxopiperidine-2-carboxylic acid |
MolecularFormula : C6H9NO3 |
Smiles : OC([C@@H](CCC1)NC1=O)=O |
InChI : InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/t4-/m1/s1 |
InChIK : FZXCPFJMYOQZCA-SCSAIBSYSA-N |
CanonicalSyTyLFy : 7dfb8b220ed10a1 |
TotalMolweight : 143.141 |
Molweight : 143.141 |
MonoisotopicMass : 143.058244 |
CLogP : -0.7733 |
CLogS : -0.96 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 107.09 |
Relative PSA : 0.47287 |
PolarSurfaceArea : 66.4 |
Druglikeness : -13.14 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.44422 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |