4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid

C15H18BrNO5 — CID 119239770

IUPAC4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20)
InChIKeyITZOMMBNNWSLFB-UHFFFAOYSA-N
MW372.22 g/mol
LogP1.70
Rot. Bonds5

About 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid

4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 119239770) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
PubChem CID119239770
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20)
InChIKeyITZOMMBNNWSLFB-UHFFFAOYSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125120675
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
CID 124696038
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248755
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
CID 124700538
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
4-[2-(6-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxylic acid
CID 119238762

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid (CID 119239770) is 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid is COc1ccc(Br)cc1CCC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is ITZOMMBNNWSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h3-4,8,13H,2,5-7,9H2,1H3,(H,19,20).
What are the key properties of 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).