4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid

C12H13F2NO4 — CID 171245565

IUPAC4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)9(15)7-3-5-8(6-4-7)10(16)17/h3-6,9H,2,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyUGZRTSILTKDUNC-VIFPVBQESA-N
MW273.24 g/mol
LogP1.58
Rot. Bonds5

About 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid

4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid (PubChem CID 171245565) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
PubChem CID171245565
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)9(15)7-3-5-8(6-4-7)10(16)17/h3-6,9H,2,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyUGZRTSILTKDUNC-VIFPVBQESA-N
XLogP1.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid (CID 171245565) is 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid?
The InChIKey is UGZRTSILTKDUNC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-2-19-11(18)12(13,14)9(15)7-3-5-8(6-4-7)10(16)17/h3-6,9H,2,15H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid?
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid has a molecular weight of 273.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid is sourced from PubChem (CID 171245565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).