3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid

C12H13F2NO4 — CID 63651224

IUPAC3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C12H13F2NO4/c1-7(16)15-9(6-11(17)18)8-4-2-3-5-10(8)19-12(13)14/h2-5,9,12H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyPLNFXUNJFVDEJM-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.94
Rot. Bonds6

About 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid

3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 63651224) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
PubChem CID63651224
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C12H13F2NO4/c1-7(16)15-9(6-11(17)18)8-4-2-3-5-10(8)19-12(13)14/h2-5,9,12H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyPLNFXUNJFVDEJM-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
3-[2-(difluoromethoxy)phenyl]-3-(methylamino)propanamide
CID 65236190
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-2-phenoxyacetamide
CID 34703779
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
3-acetamido-N-[1-[2-(difluoromethoxy)phenyl]propyl]benzamide
CID 42959688
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methoxypropanamide
CID 112685807
(3R)-3-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79978199
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-3-phenoxypropanamide
CID 51942664
2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569362

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid (CID 63651224) is 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid is CC(=O)NC(CC(=O)O)c1ccccc1OC(F)F.
What is the InChIKey of 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is PLNFXUNJFVDEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-7(16)15-9(6-11(17)18)8-4-2-3-5-10(8)19-12(13)14/h2-5,9,12H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid?
3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 273.24 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 63651224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).