(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol

C21H34F2N2O3 — CID 68559714

IUPAC(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol
SMILESCCC(C)(CC)CO[C@@H]1OC[C@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)N[C@H]1C
InChIInChI=1S/C21H34F2N2O3/c1-5-21(4,6-2)12-28-20-13(3)25-18(11-27-20)19(26)17(24)9-14-7-15(22)10-16(23)8-14/h7-8,10,13,17-20,25-26H,5-6,9,11-12,24H2,1-4H3/t13-,17-,18+,19-,20-/m0/s1
InChIKeyDJWVKVZWWZWUAD-WUTPFUBCSA-N
MW400.51 g/mol
LogP2.74
Rot. Bonds9

About (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol

(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol (PubChem CID 68559714) has the molecular formula C21H34F2N2O3 and a molecular weight of 400.51 g/mol. Its IUPAC name is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol
PubChem CID68559714
Molecular FormulaC21H34F2N2O3
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol
SMILESCCC(C)(CC)CO[C@@H]1OC[C@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)N[C@H]1C
InChIInChI=1S/C21H34F2N2O3/c1-5-21(4,6-2)12-28-20-13(3)25-18(11-27-20)19(26)17(24)9-14-7-15(22)10-16(23)8-14/h7-8,10,13,17-20,25-26H,5-6,9,11-12,24H2,1-4H3/t13-,17-,18+,19-,20-/m0/s1
InChIKeyDJWVKVZWWZWUAD-WUTPFUBCSA-N
XLogP2.74
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]hydrochloride salt
CID 11669598
N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 137642336
N-[(1S,2S)-1-[(3R,5S,6R)-6-(cyclohexylmethoxy)-5-methylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide;hydrochloride
CID 137648801
Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]-
CID 11669599
N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 131800993
N-[3-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbutyl)piperidin-2-yl]-1-hydroxypropan-2-yl]acetamide
CID 11639839
2-[3-(3,5-Difluorophenyl)-1-hydroxypropyl]-4-(4,4-dimethylpentyl)piperidin-4-ol
CID 11717649
N-[3-(3,5-difluorophenyl)-1-[6-(4,4-dimethylpentyl)piperidin-2-yl]-1-hydroxypropan-2-yl]acetamide
CID 58622444
(1S,2S)-2-Amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-propan-1-ol
CID 58972243
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5R,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol
CID 58972244
(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol
CID 59757762
(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methylpiperidin-2-yl]propan-1-ol
CID 59757767

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol (CID 68559714) is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol is CCC(C)(CC)CO[C@@H]1OC[C@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)N[C@H]1C.
What is the InChIKey of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The InChIKey is DJWVKVZWWZWUAD-WUTPFUBCSA-N. The full InChI is InChI=1S/C21H34F2N2O3/c1-5-21(4,6-2)12-28-20-13(3)25-18(11-27-20)19(26)17(24)9-14-7-15(22)10-16(23)8-14/h7-8,10,13,17-20,25-26H,5-6,9,11-12,24H2,1-4H3/t13-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol?
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol has a molecular weight of 400.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2-ethyl-2-methylbutoxy)-5-methylmorpholin-3-yl]propan-1-ol is sourced from PubChem (CID 68559714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).