ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride

C13H18ClF2NO3 — CID 171241487

IUPACethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cccc(OCC)c1.Cl
InChIInChI=1S/C13H17F2NO3.ClH/c1-3-18-10-7-5-6-9(8-10)11(16)13(14,15)12(17)19-4-2;/h5-8,11H,3-4,16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyPHIHWZDHUSNPSQ-RFVHGSKJSA-N
MW309.74 g/mol
LogP2.71
Rot. Bonds6

About ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171241487) has the molecular formula C13H18ClF2NO3 and a molecular weight of 309.74 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171241487
Molecular FormulaC13H18ClF2NO3
Molecular Weight309.74 g/mol
Exact Mass309.09
IUPAC Nameethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cccc(OCC)c1.Cl
InChIInChI=1S/C13H17F2NO3.ClH/c1-3-18-10-7-5-6-9(8-10)11(16)13(14,15)12(17)19-4-2;/h5-8,11H,3-4,16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyPHIHWZDHUSNPSQ-RFVHGSKJSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
(1S)-1-(3-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 94424615
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171248214
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171241487) is ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1cccc(OCC)c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is PHIHWZDHUSNPSQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H17F2NO3.ClH/c1-3-18-10-7-5-6-9(8-10)11(16)13(14,15)12(17)19-4-2;/h5-8,11H,3-4,16H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 309.74 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171241487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).