Chemical : (1S,5R,8aS)-1-Ethyl-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid
Casrn : 700380-04-7 |
MolName : (1S,5R,8aS)-1-Ethyl-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid |
MolecularFormula : C10H15NO4 |
Smiles : CC[C@@H]([C@H](CCC1)N2[C@H]1C(O)=O)OC2=O |
InChI : InChI=1S/C10H15NO4/c1-2-8-6-4-3-5-7(9(12)13)11(6)10(14)15-8/h6-8H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m1/s1 |
InChIK : OHJOCKNOKFZEDS-BWZBUEFSSA-N |
CanonicalSyTyLFy : 3adcb3a446fe104d |
TotalMolweight : 213.232 |
Molweight : 213.232 |
MonoisotopicMass : 213.100109 |
CLogP : 0.5461 |
CLogS : -2.085 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 153.45 |
Relative PSA : 0.34363 |
PolarSurfaceArea : 66.84 |
Druglikeness : -6.9944 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.33715 |
Molecular Complexity : 0.78413 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 10 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
2 Click to Load Molecule - (1S,5R,8aS)-1-Ethyl-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid
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