(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid

C16H21NO4 — CID 124696038

IUPAC(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCO[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-14(10-17)16(19)20/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyYQEONLUUOAOWPO-AWEZNQCLSA-N
MW291.35 g/mol
LogP1.55
Rot. Bonds4

About (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 124696038) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
PubChem CID124696038
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCO[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-14(10-17)16(19)20/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyYQEONLUUOAOWPO-AWEZNQCLSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(2,4-dimethylphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248342
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid
CID 119357957
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036
(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125120675
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
(2R)-4-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]morpholine-2-carboxylic acid
CID 124697278
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124611243

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid (CID 124696038) is (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid is Cc1ccc(CCC(=O)N2CCO[C@H](C(=O)O)C2)c(C)c1.
What is the InChIKey of (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is YQEONLUUOAOWPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-14(10-17)16(19)20/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 124696038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).