ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride

C14H20ClF2NO4 — CID 171244939

IUPACethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(OC)cc(C)cc1OC.Cl
InChIInChI=1S/C14H19F2NO4.ClH/c1-5-21-13(18)14(15,16)12(17)11-9(19-3)6-8(2)7-10(11)20-4;/h6-7,12H,5,17H2,1-4H3;1H/t12-;/m1./s1
InChIKeyWBLIDMWDECVLGO-UTONKHPSSA-N
MW339.77 g/mol
LogP2.63
Rot. Bonds6

About ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171244939) has the molecular formula C14H20ClF2NO4 and a molecular weight of 339.77 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171244939
Molecular FormulaC14H20ClF2NO4
Molecular Weight339.77 g/mol
Exact Mass339.10
IUPAC Nameethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(OC)cc(C)cc1OC.Cl
InChIInChI=1S/C14H19F2NO4.ClH/c1-5-21-13(18)14(15,16)12(17)11-9(19-3)6-8(2)7-10(11)20-4;/h6-7,12H,5,17H2,1-4H3;1H/t12-;/m1./s1
InChIKeyWBLIDMWDECVLGO-UTONKHPSSA-N
XLogP2.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022
(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251684
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
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-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171244939) is ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1c(OC)cc(C)cc1OC.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is WBLIDMWDECVLGO-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19F2NO4.ClH/c1-5-21-13(18)14(15,16)12(17)11-9(19-3)6-8(2)7-10(11)20-4;/h6-7,12H,5,17H2,1-4H3;1H/t12-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 339.77 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171244939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).