4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid

C14H14BrNO4 — CID 77073541

IUPAC4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19)
InChIKeyGQACPQQTGPCNTO-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.77
Rot. Bonds3

About 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid

4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 77073541) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID77073541
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19)
InChIKeyGQACPQQTGPCNTO-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204
4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742117
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 77073541) is 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is GQACPQQTGPCNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19).
What are the key properties of 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 77073541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).