Methyl (2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
Formula:C16H23NO3
CAS:1000018-26-7
| Property | Value |
| Casrn | 1000018-26-7 |
| MolName | Methyl (2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate |
| MolecularFormula | C16H23NO3 |
| Smiles | CC(C)C(C(C)(C)C(c1ccccc1)NC(OC)=O)=O |
| InChI | InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)/t13-/m1/s1 |
| InChIK | JYMRVVBXWDNNKU-CYBMUJFWSA-N |
| CanonicalSyTyLFy | eec0d7d07cf93ff8 |
| TotalMolweight | 277.363 |
| Molweight | 277.363 |
| MonoisotopicMass | 277.167794 |
| CLogP | 2.8752 |
| CLogS | -3.119 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 226.93 |
| Relative PSA | 0.20949 |
| PolarSurfaceArea | 55.4 |
| Druglikeness | -15.052 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45 |
| Molecula Flexibility | 0.51486 |
| Molecular Complexity | 0.69754 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |