Chemical : (2S)-1-Acetyl-2-methyl-2-(2-oxopropyl)pyrrolidin-3-one
Casrn : 918637-75-9 |
MolName : (2S)-1-Acetyl-2-methyl-2-(2-oxopropyl)pyrrolidin-3-one |
MolecularFormula : C10H15NO3 |
Smiles : C[C@](CC(C)=O)(C(CC1)=O)N1C(C)=O |
InChI : InChI=1S/C10H15NO3/c1-7(12)6-10(3)9(14)4-5-11(10)8(2)13/h4-6H2,1-3H3/t10-/m0/s1 |
InChIK : SBHIKEZRRKGWPS-JTQLQIEISA-N |
CanonicalSyTyLFy : 9ee2eb496d35515a |
TotalMolweight : 197.233 |
Molweight : 197.233 |
MonoisotopicMass : 197.105194 |
CLogP : 0.4822 |
CLogS : -1.106 |
H Acceptors : 4 |
TotalSurfaceArea : 152.02 |
Relative PSA : 0.28069 |
PolarSurfaceArea : 54.45 |
Druglikeness : 3.3781 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.46179 |
Molecular Complexity : 0.73945 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |