2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

C13H16ClF2NO5 — CID 171254841

IUPAC2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)8-7(11(18)19)5-4-6(2)9(8)17;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeyCXBARWITCPXFIZ-HNCPQSOCSA-N
MW339.72 g/mol
LogP2.02
Rot. Bonds5

About 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (PubChem CID 171254841) has the molecular formula C13H16ClF2NO5 and a molecular weight of 339.72 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
PubChem CID171254841
Molecular FormulaC13H16ClF2NO5
Molecular Weight339.72 g/mol
Exact Mass339.07
IUPAC Name2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)8-7(11(18)19)5-4-6(2)9(8)17;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeyCXBARWITCPXFIZ-HNCPQSOCSA-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-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (CID 171254841) is 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The InChIKey is CXBARWITCPXFIZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H15F2NO5.ClH/c1-3-21-12(20)13(14,15)10(16)8-7(11(18)19)5-4-6(2)9(8)17;/h4-5,10,17H,3,16H2,1-2H3,(H,18,19);1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-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 2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171254841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).