ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride

C17H20ClF2NO3 — CID 171244101

IUPACethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(OCC)ccc2ccccc12.Cl
InChIInChI=1S/C17H19F2NO3.ClH/c1-3-22-13-10-9-11-7-5-6-8-12(11)14(13)15(20)17(18,19)16(21)23-4-2;/h5-10,15H,3-4,20H2,1-2H3;1H/t15-;/m1./s1
InChIKeyAGTRRGOMUIMTSB-XFULWGLBSA-N
MW359.80 g/mol
LogP3.86
Rot. Bonds6

About ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171244101) has the molecular formula C17H20ClF2NO3 and a molecular weight of 359.80 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171244101
Molecular FormulaC17H20ClF2NO3
Molecular Weight359.80 g/mol
Exact Mass359.11
IUPAC Nameethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(OCC)ccc2ccccc12.Cl
InChIInChI=1S/C17H19F2NO3.ClH/c1-3-22-13-10-9-11-7-5-6-8-12(11)14(13)15(20)17(18,19)16(21)23-4-2;/h5-10,15H,3-4,20H2,1-2H3;1H/t15-;/m1./s1
InChIKeyAGTRRGOMUIMTSB-XFULWGLBSA-N
XLogP3.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772
(1S)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250833
(1R)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512241
(1S)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512251
ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
CID 171250846
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
(1R)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171213379
(1S)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 95420558
1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 82263032
(3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)propan-1-ol;hydrochloride
CID 171213425

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride (CID 171244101) is ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1c(OCC)ccc2ccccc12.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is AGTRRGOMUIMTSB-XFULWGLBSA-N. The full InChI is InChI=1S/C17H19F2NO3.ClH/c1-3-22-13-10-9-11-7-5-6-8-12(11)14(13)15(20)17(18,19)16(21)23-4-2;/h5-10,15H,3-4,20H2,1-2H3;1H/t15-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 359.80 g/mol, XLogP of 3.86, 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-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171244101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).