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

C19H30F2N2O3 — CID 58972243

IUPAC(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol
SMILESC[C@@H]1N[C@@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)CO[C@H]1OCC(C)(C)C
InChIInChI=1S/C19H30F2N2O3/c1-11-18(26-10-19(2,3)4)25-9-16(23-11)17(24)15(22)7-12-5-13(20)8-14(21)6-12/h5-6,8,11,15-18,23-24H,7,9-10,22H2,1-4H3/t11-,15-,16+,17-,18-/m0/s1
InChIKeyZORQBFYGTRLTFX-GCUGMSCOSA-N
MW372.46 g/mol
LogP1.96
Rot. Bonds6

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

(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol (PubChem CID 58972243) has the molecular formula C19H30F2N2O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol
PubChem CID58972243
Molecular FormulaC19H30F2N2O3
Molecular Weight372.46 g/mol
Exact Mass372.22
IUPAC Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol
SMILESC[C@@H]1N[C@@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)CO[C@H]1OCC(C)(C)C
InChIInChI=1S/C19H30F2N2O3/c1-11-18(26-10-19(2,3)4)25-9-16(23-11)17(24)15(22)7-12-5-13(20)8-14(21)6-12/h5-6,8,11,15-18,23-24H,7,9-10,22H2,1-4H3/t11-,15-,16+,17-,18-/m0/s1
InChIKeyZORQBFYGTRLTFX-GCUGMSCOSA-N
XLogP1.96
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol (CID 58972243) is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol is C[C@@H]1N[C@@H]([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)CO[C@H]1OCC(C)(C)C.
What is the InChIKey of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol?
The InChIKey is ZORQBFYGTRLTFX-GCUGMSCOSA-N. The full InChI is InChI=1S/C19H30F2N2O3/c1-11-18(26-10-19(2,3)4)25-9-16(23-11)17(24)15(22)7-12-5-13(20)8-14(21)6-12/h5-6,8,11,15-18,23-24H,7,9-10,22H2,1-4H3/t11-,15-,16+,17-,18-/m0/s1.
What are the key properties of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol?
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol has a molecular weight of 372.46 g/mol, XLogP of 1.96, 6 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-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]propan-1-ol is sourced from PubChem (CID 58972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).