(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid

C17H23NO5 — CID 125150978

IUPAC(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-17(2,10-12-6-4-5-7-13(12)22-3)16(21)18-8-9-23-14(11-18)15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyHEFLYOSHDXCRBJ-AWEZNQCLSA-N
MW321.37 g/mol
LogP1.58
Rot. Bonds5

About (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid (PubChem CID 125150978) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid
PubChem CID125150978
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccccc1CC(C)(C)C(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-17(2,10-12-6-4-5-7-13(12)22-3)16(21)18-8-9-23-14(11-18)15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyHEFLYOSHDXCRBJ-AWEZNQCLSA-N
XLogP1.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholin-2-yl]acetic acid
CID 119249045
(3R,4R)-4-cyclopropyl-1-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120978075
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
CID 125151293
4-[2-(2-methoxyphenoxy)propylcarbamoyl]morpholine-2-carboxylic acid
CID 139013682
4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid
CID 54595495
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
4-(2-methyl-2-thiophen-2-ylpropanoyl)morpholine-2-carboxylic acid
CID 119239024
4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 119358140
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125148922
(2R)-4-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129469151

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid (CID 125150978) is (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid is COc1ccccc1CC(C)(C)C(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid?
The InChIKey is HEFLYOSHDXCRBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,10-12-6-4-5-7-13(12)22-3)16(21)18-8-9-23-14(11-18)15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125150978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).