4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine

C151H266F3N21O7 — CID 159879622

IUPAC4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine
SMILESCC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C.CC(C)(C)c1c(CN2CCOCC2)nn(C2CC2)c1C(C)(C)C.CCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2CCC(F)(F)CC2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCO)c(C(C)(C)C)c1C(C)(C)C.C[C@@H]1CN(Cc2nn(C)c(C(C)(C)C)c2C(C)(C)C)C[C@H](C)O1.Cn1nc(CO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C22H31FN2O.C22H41N3O.C21H39N3O.C20H35F2N3.C19H33N3O.C19H35N3O.C15H28N2O.C13H24N2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17;1-10-18-19(21(4,5)6)20(22(7,8)9)25(23-18)13-11-12-24-14-16(2)26-17(3)15-24;1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23;1-8-15-16(18(2,3)4)17(19(5,6)7)25(23-15)14-13-24-11-9-20(21,22)10-12-24;1-18(2,3)16-15(13-21-9-11-23-12-10-21)20-22(14-7-8-14)17(16)19(4,5)6;1-13-10-22(11-14(2)23-13)12-15-16(18(3,4)5)17(19(6,7)8)21(9)20-15;1-8-11-12(14(2,3)4)13(15(5,6)7)17(16-11)9-10-18;1-12(2,3)10-9(8-16)14-15(7)11(10)13(4,5)6/h7-10,15H,11-14H2,1-6H3;16-17H,10-15H2,1-9H3;15-16H,10-14H2,1-9H3;8-14H2,1-7H3;14H,7-13H2,1-6H3;13-14H,10-12H2,1-9H3;18H,8-10H2,1-7H3;16H,8H2,1-7H3/t;16-,17+;15-,16+;;;13-,14+;;
InChIKeyNTJCHGTXYZZRFR-UKUSRRFSSA-N
MW2544.92 g/mol
LogP31.77
Rot. Bonds24

About 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine

4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine (PubChem CID 159879622) has the molecular formula C151H266F3N21O7 and a molecular weight of 2544.92 g/mol. Its IUPAC name is 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine
PubChem CID159879622
Molecular FormulaC151H266F3N21O7
Molecular Weight2544.92 g/mol
Exact Mass2543.11
IUPAC Name4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine
SMILESCC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C.CC(C)(C)c1c(CN2CCOCC2)nn(C2CC2)c1C(C)(C)C.CCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2CCC(F)(F)CC2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCO)c(C(C)(C)C)c1C(C)(C)C.C[C@@H]1CN(Cc2nn(C)c(C(C)(C)C)c2C(C)(C)C)C[C@H](C)O1.Cn1nc(CO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C22H31FN2O.C22H41N3O.C21H39N3O.C20H35F2N3.C19H33N3O.C19H35N3O.C15H28N2O.C13H24N2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17;1-10-18-19(21(4,5)6)20(22(7,8)9)25(23-18)13-11-12-24-14-16(2)26-17(3)15-24;1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23;1-8-15-16(18(2,3)4)17(19(5,6)7)25(23-15)14-13-24-11-9-20(21,22)10-12-24;1-18(2,3)16-15(13-21-9-11-23-12-10-21)20-22(14-7-8-14)17(16)19(4,5)6;1-13-10-22(11-14(2)23-13)12-15-16(18(3,4)5)17(19(6,7)8)21(9)20-15;1-8-11-12(14(2,3)4)13(15(5,6)7)17(16-11)9-10-18;1-12(2,3)10-9(8-16)14-15(7)11(10)13(4,5)6/h7-10,15H,11-14H2,1-6H3;16-17H,10-15H2,1-9H3;15-16H,10-14H2,1-9H3;8-14H2,1-7H3;14H,7-13H2,1-6H3;13-14H,10-12H2,1-9H3;18H,8-10H2,1-7H3;16H,8H2,1-7H3/t;16-,17+;15-,16+;;;13-,14+;;
InChIKeyNTJCHGTXYZZRFR-UKUSRRFSSA-N
XLogP31.77
TPSA245.37 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms182
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002544.92
LogP ≤ 531.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Analyze 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine (CID 159879622) is 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine is CC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C.CC(C)(C)c1c(CN2CCOCC2)nn(C2CC2)c1C(C)(C)C.CCc1nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2CCC(F)(F)CC2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.CCc1nn(CCO)c(C(C)(C)C)c1C(C)(C)C.C[C@@H]1CN(Cc2nn(C)c(C(C)(C)C)c2C(C)(C)C)C[C@H](C)O1.Cn1nc(CO)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine?
The InChIKey is NTJCHGTXYZZRFR-UKUSRRFSSA-N. The full InChI is InChI=1S/C22H31FN2O.C22H41N3O.C21H39N3O.C20H35F2N3.C19H33N3O.C19H35N3O.C15H28N2O.C13H24N2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17;1-10-18-19(21(4,5)6)20(22(7,8)9)25(23-18)13-11-12-24-14-16(2)26-17(3)15-24;1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23;1-8-15-16(18(2,3)4)17(19(5,6)7)25(23-15)14-13-24-11-9-20(21,22)10-12-24;1-18(2,3)16-15(13-21-9-11-23-12-10-21)20-22(14-7-8-14)17(16)19(4,5)6;1-13-10-22(11-14(2)23-13)12-15-16(18(3,4)5)17(19(6,7)8)21(9)20-15;1-8-11-12(14(2,3)4)13(15(5,6)7)17(16-11)9-10-18;1-12(2,3)10-9(8-16)14-15(7)11(10)13(4,5)6/h7-10,15H,11-14H2,1-6H3;16-17H,10-15H2,1-9H3;15-16H,10-14H2,1-9H3;8-14H2,1-7H3;14H,7-13H2,1-6H3;13-14H,10-12H2,1-9H3;18H,8-10H2,1-7H3;16H,8H2,1-7H3/t;16-,17+;15-,16+;;;13-,14+;;.
What are the key properties of 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine?
4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine has a molecular weight of 2544.92 g/mol, XLogP of 31.77, 24 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 159879622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).