ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride

C12H15ClF3NO3 — CID 171241697

IUPACethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)9(13)10(16)7-3-5-8(6-4-7)19-12(14)15;/h3-6,9-10,12H,2,16H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyDNHJXXCIIYWGTM-FJYJDOHQSA-N
MW313.70 g/mol
LogP2.61
Rot. Bonds6

About ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride (PubChem CID 171241697) has the molecular formula C12H15ClF3NO3 and a molecular weight of 313.70 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
PubChem CID171241697
Molecular FormulaC12H15ClF3NO3
Molecular Weight313.70 g/mol
Exact Mass313.07
IUPAC Nameethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)9(13)10(16)7-3-5-8(6-4-7)19-12(14)15;/h3-6,9-10,12H,2,16H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyDNHJXXCIIYWGTM-FJYJDOHQSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
CID 171242338
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 171240201
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride (CID 171241697) is ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride?
The InChIKey is DNHJXXCIIYWGTM-FJYJDOHQSA-N. The full InChI is InChI=1S/C12H14F3NO3.ClH/c1-2-18-11(17)9(13)10(16)7-3-5-8(6-4-7)19-12(14)15;/h3-6,9-10,12H,2,16H2,1H3;1H/t9?,10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride has a molecular weight of 313.70 g/mol, XLogP of 2.61, 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-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).