4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid

C12H14BrNO4S — CID 119239784

IUPAC4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
SMILESCC(C(=O)N1CCOC(C(=O)O)C1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO4S/c1-7(9-2-3-10(13)19-9)11(15)14-4-5-18-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyQACCOZBGWLQFFX-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.93
Rot. Bonds3

About 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid

4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 119239784) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
PubChem CID119239784
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
SMILESCC(C(=O)N1CCOC(C(=O)O)C1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO4S/c1-7(9-2-3-10(13)19-9)11(15)14-4-5-18-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyQACCOZBGWLQFFX-UHFFFAOYSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(2R)-2-(5-chlorothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124610754
(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689976
(3R)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382499
2-[4-[2-(5-chlorothiophen-2-yl)propanoyl]morpholin-2-yl]acetic acid
CID 120527715
4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239305
(2S)-4-[(2S)-3-(2-fluorophenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 124688847
4-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]morpholine-2-carboxylic acid
CID 119239108
4-acetylmorpholine-2-carboxylic acid
CID 20598078
2-[[(2S)-4-[(2R)-2-(5-chlorothiophen-2-yl)propanoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 129335184
4-[2-(thiophen-2-ylsulfonylamino)propanoyl]morpholine-2-carboxylic acid
CID 119240076
4-(3-amino-2-methoxypropanoyl)morpholine-2-carboxylic acid
CID 106112662
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid (CID 119239784) is 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid is CC(C(=O)N1CCOC(C(=O)O)C1)c1ccc(Br)s1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is QACCOZBGWLQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-7(9-2-3-10(13)19-9)11(15)14-4-5-18-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17).
What are the key properties of 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid?
4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).