Chemical : (2S)-1-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
Casrn : 915749-50-7 |
MolName : (2S)-1-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid |
MolecularFormula : C20H20N2O4 |
Smiles : OC([C@H](CNCC1)N1C(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C20H20N2O4/c23-19(24)18-11-21-9-10-22(18)20(25)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,21H,9-12H2,(H,23,24)/t18-/m0/s1 |
InChIK : RKXKKKUNIBLRES-SFHVURJKSA-N |
CanonicalSyTyLFy : 14810b213571842d |
TotalMolweight : 352.389 |
Molweight : 352.389 |
MonoisotopicMass : 352.142308 |
CLogP : -0.3081 |
CLogS : -3.772 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 259.67 |
Relative PSA : 0.2472 |
PolarSurfaceArea : 78.87 |
Druglikeness : -0.61569 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46154 |
Molecula Flexibility : 0.32433 |
Molecular Complexity : 0.8218 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - (2S)-1-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
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