ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate

C15H15F2NO3 — CID 171243772

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15F2NO3/c1-2-21-14(20)15(16,17)13(18)12-10-6-4-3-5-9(10)7-8-11(12)19/h3-8,13,19H,2,18H2,1H3/t13-/m1/s1
InChIKeyJSHZQSAUPSDPOS-CYBMUJFWSA-N
MW295.29 g/mol
LogP2.74
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate (PubChem CID 171243772) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
PubChem CID171243772
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15F2NO3/c1-2-21-14(20)15(16,17)13(18)12-10-6-4-3-5-9(10)7-8-11(12)19/h3-8,13,19H,2,18H2,1H3/t13-/m1/s1
InChIKeyJSHZQSAUPSDPOS-CYBMUJFWSA-N
XLogP2.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244101
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
1-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol
CID 171243783
1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol
CID 171250512
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
1-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171250513
1-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171243784
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate (CID 171243772) is ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate?
The InChIKey is JSHZQSAUPSDPOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-2-21-14(20)15(16,17)13(18)12-10-6-4-3-5-9(10)7-8-11(12)19/h3-8,13,19H,2,18H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate has a molecular weight of 295.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate is sourced from PubChem (CID 171243772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).