Chemical : (1R)-2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Casrn : 151004-88-5 |
MolName : (1R)-2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid |
MolecularFormula : C18H17NO4 |
Smiles : OC([C@@H](c1c(CC2)cccc1)N2C(OCc1ccccc1)=O)=O |
InChI : InChI=1S/C18H17NO4/c20-17(21)16-15-9-5-4-8-14(15)10-11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1 |
InChIK : ACQYZSFXPXXIHL-MRXNPFEDSA-N |
CanonicalSyTyLFy : b4e76adfedf9d0f0 |
TotalMolweight : 311.336 |
Molweight : 311.336 |
MonoisotopicMass : 311.115759 |
CLogP : 2.6143 |
CLogS : -2.945 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 235.45 |
Relative PSA : 0.22395 |
PolarSurfaceArea : 66.84 |
Druglikeness : -1.5579 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.38778 |
Molecular Complexity : 0.81145 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
2 Click to Load Molecule - (1R)-2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
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