(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid

C15H21NO4 — CID 100553628

IUPAC(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
SMILESCOc1ccc(C)cc1C[C@@H](C(=O)O)N1CCOCC1
InChIInChI=1S/C15H21NO4/c1-11-3-4-14(19-2)12(9-11)10-13(15(17)18)16-5-7-20-8-6-16/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyCYWHOTKRNGZBHY-ZDUSSCGKSA-N
MW279.34 g/mol
LogP1.33
Rot. Bonds5

About (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid

(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid (PubChem CID 100553628) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
PubChem CID100553628
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
SMILESCOc1ccc(C)cc1C[C@@H](C(=O)O)N1CCOCC1
InChIInChI=1S/C15H21NO4/c1-11-3-4-14(19-2)12(9-11)10-13(15(17)18)16-5-7-20-8-6-16/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyCYWHOTKRNGZBHY-ZDUSSCGKSA-N
XLogP1.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(2,5-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 94693944
4-[1-(2-methoxy-5-methylphenyl)propan-2-yl]morpholine;hydrochloride
CID 3063666
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
(2R)-3-(2,6-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100552037
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
3-(2-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 82088132
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
2-(2-methoxy-5-methylphenyl)-N-[(2R)-1-morpholin-4-ylbutan-2-yl]acetamide
CID 51872361
(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 2456410
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid?
The IUPAC name of (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid (CID 100553628) is (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid?
The canonical SMILES for (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid is COc1ccc(C)cc1C[C@@H](C(=O)O)N1CCOCC1.
What is the InChIKey of (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid?
The InChIKey is CYWHOTKRNGZBHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-3-4-14(19-2)12(9-11)10-13(15(17)18)16-5-7-20-8-6-16/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid?
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 100553628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).