(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one

C18H35N3O3 — CID 98758185

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H35N3O3/c1-13(2)17(21-11-15(4)24-16(5)12-21)18(23)20-8-6-19(7-9-20)10-14(3)22/h13-17,22H,6-12H2,1-5H3/t14-,15+,16+,17-/m0/s1
InChIKeyPGWYCFUUUPEOLO-HZMVEIRTSA-N
MW341.50 g/mol
LogP0.65
Rot. Bonds5

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 98758185) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID98758185
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H35N3O3/c1-13(2)17(21-11-15(4)24-16(5)12-21)18(23)20-8-6-19(7-9-20)10-14(3)22/h13-17,22H,6-12H2,1-5H3/t14-,15+,16+,17-/m0/s1
InChIKeyPGWYCFUUUPEOLO-HZMVEIRTSA-N
XLogP0.65
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-1-(3-hydroxypiperidin-1-yl)-3-methylbutan-1-one
CID 110908158
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one
CID 124826397
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 119624386
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
CID 98954832
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410
2-[[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358573
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
CID 124721262
(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95320713
4-[[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 125148753
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one (CID 98758185) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is PGWYCFUUUPEOLO-HZMVEIRTSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-13(2)17(21-11-15(4)24-16(5)12-21)18(23)20-8-6-19(7-9-20)10-14(3)22/h13-17,22H,6-12H2,1-5H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 341.50 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 98758185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).