3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride

C13H16ClF2NO5 — CID 171258525

IUPAC3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(C)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)7-4-6(2)5-8(9(7)17)11(18)19;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m0./s1
InChIKeyVWFDLTUTAGQBHA-PPHPATTJSA-N
MW339.72 g/mol
LogP2.02
Rot. Bonds5

About 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride

3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride (PubChem CID 171258525) has the molecular formula C13H16ClF2NO5 and a molecular weight of 339.72 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
PubChem CID171258525
Molecular FormulaC13H16ClF2NO5
Molecular Weight339.72 g/mol
Exact Mass339.07
IUPAC Name3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(C)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)7-4-6(2)5-8(9(7)17)11(18)19;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m0./s1
InChIKeyVWFDLTUTAGQBHA-PPHPATTJSA-N
XLogP2.02
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
CID 171258564
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride (CID 171258525) is 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cc(C)cc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride?
The InChIKey is VWFDLTUTAGQBHA-PPHPATTJSA-N. The full InChI is InChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)7-4-6(2)5-8(9(7)17)11(18)19;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride?
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride has a molecular weight of 339.72 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171258525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).