3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid

C15H19ClFN3O4 — CID 122092989

IUPAC3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1
InChIInChI=1S/C15H19ClFN3O4/c1-19(5-4-12(21)22)15(23)18-11-3-2-10(16)13(17)14(11)20-6-8-24-9-7-20/h2-3H,4-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyDBDKTZULLGAJGJ-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.25
Rot. Bonds5

About 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid

3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122092989) has the molecular formula C15H19ClFN3O4 and a molecular weight of 359.79 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122092989
Molecular FormulaC15H19ClFN3O4
Molecular Weight359.79 g/mol
Exact Mass359.10
IUPAC Name3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1
InChIInChI=1S/C15H19ClFN3O4/c1-19(5-4-12(21)22)15(23)18-11-3-2-10(16)13(17)14(11)20-6-8-24-9-7-20/h2-3H,4-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyDBDKTZULLGAJGJ-UHFFFAOYSA-N
XLogP2.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122095228
3-[methyl-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 122073939
3-(3-chloro-2-morpholin-4-ylphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 71846151
N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 100746567
N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 154857682
N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)cyclopropanesulfonamide
CID 119051771
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
4-chloro-3-fluoro-2-morpholin-4-ylaniline
CID 99802274
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
3-(2,4-difluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 46649991
3-[methyl-[(4-oxo-2,3-dihydrochromen-8-yl)carbamoyl]amino]propanoic acid
CID 122089176

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid (CID 122092989) is 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1.
What is the InChIKey of 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is DBDKTZULLGAJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O4/c1-19(5-4-12(21)22)15(23)18-11-3-2-10(16)13(17)14(11)20-6-8-24-9-7-20/h2-3H,4-9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 359.79 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122092989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).