Chemical : (2S)-2-{[(Quinolin-3-yl)methoxy]carbonyl}pyrrolidine-1-carboxylate
Casrn : 918440-82-1 |
MolName : (2S)-2-{[(Quinolin-3-yl)methoxy]carbonyl}pyrrolidine-1-carboxylate |
MolecularFormula : C16H15N2O4 |
Smiles : [O-]C(N(CCC1)[C@@H]1C(OCc1cc2ccccc2nc1)=O)=O |
InChI : InChI=1S/C16H16N2O4/c19-15(14-6-3-7-18(14)16(20)21)22-10-11-8-12-4-1-2-5-13(12)17-9-11/h1-2,4-5,8-9,14H,3,6-7,10H2,(H,20,21)/p-1/t14-/m0/s1 |
InChIK : VKHBKCQJHCIKCK-AWEZNQCLSA-M |
CanonicalSyTyLFy : 2f81f8993a2df789 |
TotalMolweight : 299.305 |
Molweight : 299.305 |
MonoisotopicMass : 299.103183 |
CLogP : -0.3782 |
CLogS : -2.972 |
H Acceptors : 6 |
TotalSurfaceArea : 223.99 |
Relative PSA : 0.28966 |
PolarSurfaceArea : 82.56 |
Druglikeness : 4.9031 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.45861 |
Molecular Complexity : 0.75832 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
2 Click to Load Molecule - (2S)-2-{[(Quinolin-3-yl)methoxy]carbonyl}pyrrolidine-1-carboxylate
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