1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone

C21H25NO5 — CID 134697404

IUPAC1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-25-17-9-8-16(13-18(17)26-2)21-19(14-23)27-11-10-22(21)20(24)12-15-6-4-3-5-7-15/h3-9,13,19,21,23H,10-12,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyMCYGKLZGUKRHMK-TZIWHRDSSA-N
MW371.43 g/mol
LogP2.21
Rot. Bonds6

About 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone (PubChem CID 134697404) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
PubChem CID134697404
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-25-17-9-8-16(13-18(17)26-2)21-19(14-23)27-11-10-22(21)20(24)12-15-6-4-3-5-7-15/h3-9,13,19,21,23H,10-12,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyMCYGKLZGUKRHMK-TZIWHRDSSA-N
XLogP2.21
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 134711992
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
2-(3,4-dimethoxyphenyl)-1-(2-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110746609
5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
CID 135102230

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone (CID 134697404) is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone?
The InChIKey is MCYGKLZGUKRHMK-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-17-9-8-16(13-18(17)26-2)21-19(14-23)27-11-10-22(21)20(24)12-15-6-4-3-5-7-15/h3-9,13,19,21,23H,10-12,14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone?
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone has a molecular weight of 371.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone is sourced from PubChem (CID 134697404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).