Chemical : (2R)-2-(Aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one
Casrn : 1217628-30-2 |
MolName : (2R)-2-(Aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one |
MolecularFormula : C17H26N2O2 |
Smiles : CC(C)[C@H](CN)C(N(CCC1)[C@@H]1OCc1ccccc1)=O |
InChI : InChI=1S/C17H26N2O2/c1-13(2)15(11-18)17(20)19-10-6-9-16(19)21-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,18H2,1-2H3/t15-,16+/m0/s1 |
InChIK : ZVCUUQOSXAHEEI-JKSUJKDBSA-N |
CanonicalSyTyLFy : d2453382e78fbce |
TotalMolweight : 290.405 |
Molweight : 290.405 |
MonoisotopicMass : 290.199428 |
CLogP : 2.2285 |
CLogS : -2.469 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 237.15 |
Relative PSA : 0.17651 |
PolarSurfaceArea : 55.56 |
Druglikeness : 3.6259 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.51584 |
Molecular Complexity : 0.69426 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
2 Click to Load Molecule - (2R)-2-(Aminomethyl)-1-[(2R)-2-(benzyloxy)pyrrolidin-1-yl]-3-methylbutan-1-one
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