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

C12H14ClF2NO4 — CID 171245566

IUPAC4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H13F2NO4.ClH/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);1H/t9-;/m0./s1
InChIKeyRRJQNXPWTCMTAN-FVGYRXGTSA-N
MW309.70 g/mol
LogP2.00
Rot. Bonds5

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

4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride (PubChem CID 171245566) has the molecular formula C12H14ClF2NO4 and a molecular weight of 309.70 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
PubChem CID171245566
Molecular FormulaC12H14ClF2NO4
Molecular Weight309.70 g/mol
Exact Mass309.06
IUPAC Name4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H13F2NO4.ClH/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);1H/t9-;/m0./s1
InChIKeyRRJQNXPWTCMTAN-FVGYRXGTSA-N
XLogP2.00
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.00
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
CID 171245565
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
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 (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
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-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride (CID 171245566) is 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride?
The InChIKey is RRJQNXPWTCMTAN-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13F2NO4.ClH/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);1H/t9-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride?
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride has a molecular weight of 309.70 g/mol, XLogP of 2.00, 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;hydrochloride is sourced from PubChem (CID 171245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).