Chemical : (2S)-1-Butylazetidine-2-carboxylic acid
Casrn : 255882-99-6 |
MolName : (2S)-1-Butylazetidine-2-carboxylic acid |
MolecularFormula : C8H15NO2 |
Smiles : CCCCN(CC1)[C@@H]1C(O)=O |
InChI : InChI=1S/C8H15NO2/c1-2-3-5-9-6-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 |
InChIK : XAXHKUOUSXLZKK-ZETCQYMHSA-N |
CanonicalSyTyLFy : b11cca1ff7a793e7 |
TotalMolweight : 157.212 |
Molweight : 157.212 |
MonoisotopicMass : 157.110279 |
CLogP : -0.2496 |
CLogS : -0.916 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 127.96 |
Relative PSA : 0.23203 |
PolarSurfaceArea : 40.54 |
Druglikeness : -0.69895 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.60041 |
Molecular Complexity : 0.68024 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |