ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride

C10H12BrClF2N2O2 — CID 171239047

IUPACethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cncc(Br)c1.Cl
InChIInChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-7(11)5-15-4-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1
InChIKeyOZZUZYUTKGVFMG-DDWIOCJRSA-N
MW345.57 g/mol
LogP2.46
Rot. Bonds4

About ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171239047) has the molecular formula C10H12BrClF2N2O2 and a molecular weight of 345.57 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171239047
Molecular FormulaC10H12BrClF2N2O2
Molecular Weight345.57 g/mol
Exact Mass343.97
IUPAC Nameethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cncc(Br)c1.Cl
InChIInChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-7(11)5-15-4-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1
InChIKeyOZZUZYUTKGVFMG-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

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Related Compounds

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CID 171240758
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CID 171247813
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
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CID 171246981
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
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ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
(1S)-1-(5-bromo-3-pyridinyl)propan-1-amine;hydrochloride
CID 171218179
(1R)-1-(5-bromo-3-pyridinyl)propan-1-amine;hydrochloride
CID 171198661
ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride (CID 171239047) is ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1cncc(Br)c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is OZZUZYUTKGVFMG-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2.ClH/c1-2-17-9(16)10(12,13)8(14)6-3-7(11)5-15-4-6;/h3-5,8H,2,14H2,1H3;1H/t8-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(5-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-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).