Chemical : (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate--hydrogen chloride (1/1)
Casrn : 106455-44-1 |
MolName : (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C15H25NO4 |
Smiles : CC(C)C([C@H](C)O)(C(OCC1=CCN2C1CCC2)=O)O.Cl |
InChI : InChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3;1H/t11-,13?,15?;/m0./s1 |
InChIK : IAZXZAXZQOMXBB-LJWLWREDSA-N |
CanonicalSyTyLFy : 8b0bb9dff3c18dc2 |
TotalMolweight : 319.827 |
Molweight : 283.367 |
MonoisotopicMass : 283.178359 |
CLogP : 0.8263 |
CLogS : -1.337 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 215.45 |
Relative PSA : 0.24502 |
PolarSurfaceArea : 70 |
Druglikeness : 2.2925 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.52325 |
Molecular Complexity : 0.73945 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 16 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate--hydrogen chloride (1/1)
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