(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid

C16H18F2N2O5 — CID 126454909

IUPAC(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1CCOC[C@@H]1C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O5/c1-9(21)19-12(15-10(17)3-2-4-11(15)18)7-14(22)20-5-6-25-8-13(20)16(23)24/h2-4,12-13H,5-8H2,1H3,(H,19,21)(H,23,24)/t12-,13-/m1/s1
InChIKeyYTHWEQGOIOBFEF-CHWSQXEVSA-N
MW356.33 g/mol
LogP0.84
Rot. Bonds5

About (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid

(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid (PubChem CID 126454909) has the molecular formula C16H18F2N2O5 and a molecular weight of 356.33 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
PubChem CID126454909
Molecular FormulaC16H18F2N2O5
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1CCOC[C@@H]1C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O5/c1-9(21)19-12(15-10(17)3-2-4-11(15)18)7-14(22)20-5-6-25-8-13(20)16(23)24/h2-4,12-13H,5-8H2,1H3,(H,19,21)(H,23,24)/t12-,13-/m1/s1
InChIKeyYTHWEQGOIOBFEF-CHWSQXEVSA-N
XLogP0.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-3-(2,6-difluorophenyl)-N-(3-morpholin-4-ylbutan-2-yl)propanamide
CID 146086643
(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124682319
N-[(1R)-1-(2,6-difluorophenyl)-3-[(2R)-2-ethylmorpholin-4-yl]-3-oxopropyl]acetamide
CID 95174002
N-[1-(2,6-difluorophenyl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 146084589
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylic acid
CID 107013662
(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
CID 124517346
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-3-carboxylic acid
CID 126790389
3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124682090
4-[(2-bromo-6-fluorophenyl)carbamoyl]morpholine-3-carboxylic acid
CID 107601863
4-[4-(2-fluorophenyl)-2-methylbutanoyl]morpholine-3-carboxylic acid
CID 119216750
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid (CID 126454909) is (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid is CC(=O)N[C@H](CC(=O)N1CCOC[C@@H]1C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid?
The InChIKey is YTHWEQGOIOBFEF-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F2N2O5/c1-9(21)19-12(15-10(17)3-2-4-11(15)18)7-14(22)20-5-6-25-8-13(20)16(23)24/h2-4,12-13H,5-8H2,1H3,(H,19,21)(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid?
(3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 126454909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).