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

C15H16BrNO5 — CID 126786570

IUPAC4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C15H16BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFAQZPWTZUWFXAY-UHFFFAOYSA-N
MW370.20 g/mol
LogP1.78
Rot. Bonds4

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

4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 126786570) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
PubChem CID126786570
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C15H16BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFAQZPWTZUWFXAY-UHFFFAOYSA-N
XLogP1.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
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
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126796045

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid (CID 126786570) is 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid is COc1ccc(Br)cc1C=CC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is FAQZPWTZUWFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-21-12-4-3-11(16)8-10(12)2-5-14(18)17-6-7-22-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid has a molecular weight of 370.20 g/mol, XLogP of 1.78, 4 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)prop-2-enoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 126786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).