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

C12H13ClF3NO5 — CID 171258695

IUPAC3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H12F3NO5.ClH/c1-2-21-11(20)12(14,15)9(16)7-6(13)4-3-5(8(7)17)10(18)19;/h3-4,9,17H,2,16H2,1H3,(H,18,19);1H/t9-;/m0./s1
InChIKeyCTZKQUOAPGIICY-FVGYRXGTSA-N
MW343.69 g/mol
LogP1.85
Rot. Bonds5

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

3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258695) has the molecular formula C12H13ClF3NO5 and a molecular weight of 343.69 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258695
Molecular FormulaC12H13ClF3NO5
Molecular Weight343.69 g/mol
Exact Mass343.04
IUPAC Name3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H12F3NO5.ClH/c1-2-21-11(20)12(14,15)9(16)7-6(13)4-3-5(8(7)17)10(18)19;/h3-4,9,17H,2,16H2,1H3,(H,18,19);1H/t9-;/m0./s1
InChIKeyCTZKQUOAPGIICY-FVGYRXGTSA-N
XLogP1.85
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 51.85
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

ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022
ethyl (3S)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257466
3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258682
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride (CID 171258695) is 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1c(F)ccc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is CTZKQUOAPGIICY-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H12F3NO5.ClH/c1-2-21-11(20)12(14,15)9(16)7-6(13)4-3-5(8(7)17)10(18)19;/h3-4,9,17H,2,16H2,1H3,(H,18,19);1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 343.69 g/mol, XLogP of 1.85, 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]-4-fluoro-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).