ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

C12H16ClF2NO4 — CID 171247388

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)c(OC)c1.Cl
InChIInChI=1S/C12H15F2NO4.ClH/c1-3-19-11(17)12(13,14)10(15)7-4-5-8(16)9(6-7)18-2;/h4-6,10,16H,3,15H2,1-2H3;1H/t10-;/m0./s1
InChIKeySIBWSFFYVYSIHP-PPHPATTJSA-N
MW311.71 g/mol
LogP2.02
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171247388) has the molecular formula C12H16ClF2NO4 and a molecular weight of 311.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
PubChem CID171247388
Molecular FormulaC12H16ClF2NO4
Molecular Weight311.71 g/mol
Exact Mass311.07
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)c(OC)c1.Cl
InChIInChI=1S/C12H15F2NO4.ClH/c1-3-19-11(17)12(13,14)10(15)7-4-5-8(16)9(6-7)18-2;/h4-6,10,16H,3,15H2,1-2H3;1H/t10-;/m0./s1
InChIKeySIBWSFFYVYSIHP-PPHPATTJSA-N
XLogP2.02
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
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4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
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ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
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ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
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ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (CID 171247388) is ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(O)c(OC)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is SIBWSFFYVYSIHP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15F2NO4.ClH/c1-3-19-11(17)12(13,14)10(15)7-4-5-8(16)9(6-7)18-2;/h4-6,10,16H,3,15H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 311.71 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171247388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).