(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid

C16H21NO5 — CID 125148922

IUPAC(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
SMILESCC[C@@H](Oc1ccccc1C)C(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5/c1-3-12(22-13-7-5-4-6-11(13)2)15(18)17-8-9-21-14(10-17)16(19)20/h4-7,12,14H,3,8-10H2,1-2H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyMEBTTXPZPUSRHZ-OCCSQVGLSA-N
MW307.35 g/mol
LogP1.46
Rot. Bonds5

About (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid

(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid (PubChem CID 125148922) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
PubChem CID125148922
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
SMILESCC[C@@H](Oc1ccccc1C)C(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5/c1-3-12(22-13-7-5-4-6-11(13)2)15(18)17-8-9-21-14(10-17)16(19)20/h4-7,12,14H,3,8-10H2,1-2H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyMEBTTXPZPUSRHZ-OCCSQVGLSA-N
XLogP1.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
2-[(2S)-4-[(2S)-2-(2-fluorophenoxy)butanoyl]morpholin-2-yl]acetic acid
CID 125119092
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
2-(2-methylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 136561532
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
(2S)-4-[(2S)-2-cyclohexyloxybutanoyl]morpholine-2-carboxylic acid
CID 125118721
4-(2-cyclopentyloxybutanoyl)morpholine-2-carboxylic acid
CID 119239391
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(3aS,7aS)-2-[2-(2-methylphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628536

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid (CID 125148922) is (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid is CC[C@@H](Oc1ccccc1C)C(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid?
The InChIKey is MEBTTXPZPUSRHZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-12(22-13-7-5-4-6-11(13)2)15(18)17-8-9-21-14(10-17)16(19)20/h4-7,12,14H,3,8-10H2,1-2H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid?
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125148922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).