ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride

C10H12BrClF2N2O2 — CID 171240758

IUPACethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(Br)nc1.Cl
InChIInChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-4-7(11)15-5-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1
InChIKeyXRFWKPHMDKZDIN-DDWIOCJRSA-N
MW345.57 g/mol
LogP2.46
Rot. Bonds4

About ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171240758) has the molecular formula C10H12BrClF2N2O2 and a molecular weight of 345.57 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171240758
Molecular FormulaC10H12BrClF2N2O2
Molecular Weight345.57 g/mol
Exact Mass343.97
IUPAC Nameethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(Br)nc1.Cl
InChIInChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-4-7(11)15-5-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1
InChIKeyXRFWKPHMDKZDIN-DDWIOCJRSA-N
XLogP2.46
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171239047
ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
CID 171247483
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (2R,3S)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456251

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride (CID 171240758) is ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1ccc(Br)nc1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is XRFWKPHMDKZDIN-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-4-7(11)15-5-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 345.57 g/mol, XLogP of 2.46, 4 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-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171240758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).