5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid

C22H27NO7 — CID 135102230

IUPAC5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(OC)c(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H27NO7/c1-27-17-6-4-14(10-16(17)22(25)26)12-23-8-9-30-20(13-24)21(23)15-5-7-18(28-2)19(11-15)29-3/h4-7,10-11,20-21,24H,8-9,12-13H2,1-3H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyLEQAWOMIIUMABK-NHCUHLMSSA-N
MW417.46 g/mol
LogP2.35
Rot. Bonds8

About 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid

5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid (PubChem CID 135102230) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
PubChem CID135102230
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(OC)c(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H27NO7/c1-27-17-6-4-14(10-16(17)22(25)26)12-23-8-9-30-20(13-24)21(23)15-5-7-18(28-2)19(11-15)29-3/h4-7,10-11,20-21,24H,8-9,12-13H2,1-3H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyLEQAWOMIIUMABK-NHCUHLMSSA-N
XLogP2.35
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methanol
CID 134712814
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholin-2-yl]methanol
CID 134704493
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol
CID 134706396
[(2R,3S)-3-(3,4-dimethoxyphenyl)-4-[(6-methoxy-2-pyridinyl)methyl]morpholin-2-yl]methanol
CID 155918000
[(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-phenylethanone
CID 134697404
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
[(2S,3R)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)morpholin-2-yl]methanol
CID 134709535
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol
CID 134704678
[(2S,3R)-4-[(3,4-dimethylphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134702161
[(2S,3R)-4-[(3-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134709769
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid (CID 135102230) is 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid is COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(OC)c(C(=O)O)c2)cc1OC.
What is the InChIKey of 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is LEQAWOMIIUMABK-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H27NO7/c1-27-17-6-4-14(10-16(17)22(25)26)12-23-8-9-30-20(13-24)21(23)15-5-7-18(28-2)19(11-15)29-3/h4-7,10-11,20-21,24H,8-9,12-13H2,1-3H3,(H,25,26)/t20-,21-/m1/s1.
What are the key properties of 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid?
5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 417.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 135102230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).