Chemical : (2R,3R)-2-Fluoro-3-hydroxy-1-(pyrrolidin-1-yl)pentan-1-one
Casrn : 99343-22-3 |
MolName : (2R,3R)-2-Fluoro-3-hydroxy-1-(pyrrolidin-1-yl)pentan-1-one |
MolecularFormula : C9H16NO2F |
Smiles : CC[C@H]([C@H](C(N1CCCC1)=O)F)O |
InChI : InChI=1S/C9H16FNO2/c1-2-7(12)8(10)9(13)11-5-3-4-6-11/h7-8,12H,2-6H2,1H3/t7-,8-/m1/s1 |
InChIK : WAONODQLNCEWSW-HTQZYQBOSA-N |
CanonicalSyTyLFy : bd3d1555fa90928b |
TotalMolweight : 189.229 |
Molweight : 189.229 |
MonoisotopicMass : 189.116507 |
CLogP : 0.7328 |
CLogS : -1.369 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 146.81 |
Relative PSA : 0.20223 |
PolarSurfaceArea : 40.54 |
Druglikeness : -3.5533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.51911 |
Molecular Complexity : 0.61893 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |