2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid

C16H19BrFNO4 — CID 124688293

IUPAC2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
SMILESC[C@@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C16H19BrFNO4/c1-10(6-11-2-3-14(18)13(17)7-11)16(22)19-4-5-23-12(9-19)8-15(20)21/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,20,21)/t10-,12-/m0/s1
InChIKeyVFWBDAXVIJTHHJ-JQWIXIFHSA-N
MW388.23 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid (PubChem CID 124688293) has the molecular formula C16H19BrFNO4 and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
PubChem CID124688293
Molecular FormulaC16H19BrFNO4
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
SMILESC[C@@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C16H19BrFNO4/c1-10(6-11-2-3-14(18)13(17)7-11)16(22)19-4-5-23-12(9-19)8-15(20)21/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,20,21)/t10-,12-/m0/s1
InChIKeyVFWBDAXVIJTHHJ-JQWIXIFHSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid with MolForge

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Related Compounds

(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
2-[(2R)-4-[(3R)-3-(2-fluorophenyl)butanoyl]morpholin-2-yl]acetic acid
CID 124692942
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692606
2-[4-(2-methyl-3-methylsulfanylpropanoyl)morpholin-2-yl]acetic acid
CID 119248244
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[(2S)-4-[(2R)-2-(3-fluorophenoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125118657
2-[4-[(2S)-2-aminopropanoyl]morpholin-2-yl]acetic acid
CID 66433437
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
2-[(2S)-4-[4-(3,4-difluorophenyl)butanoyl]morpholin-2-yl]acetic acid
CID 124702410
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 119247693
2-[(2S)-4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515439

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid (CID 124688293) is 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid is C[C@@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCO[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid?
The InChIKey is VFWBDAXVIJTHHJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19BrFNO4/c1-10(6-11-2-3-14(18)13(17)7-11)16(22)19-4-5-23-12(9-19)8-15(20)21/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,20,21)/t10-,12-/m0/s1.
What are the key properties of 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid has a molecular weight of 388.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 124688293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).