ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride

C10H13BrClFN2O2 — CID 171247483

IUPACethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(Br)nc1.Cl
InChIInChI=1S/C10H12BrFN2O2.ClH/c1-2-16-10(15)8(12)9(13)6-3-4-7(11)14-5-6;/h3-5,8-9H,2,13H2,1H3;1H/t8?,9-;/m0./s1
InChIKeyLHZLPZDABRVACN-MTFPJWTKSA-N
MW327.58 g/mol
LogP2.17
Rot. Bonds4

About ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171247483) has the molecular formula C10H13BrClFN2O2 and a molecular weight of 327.58 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
PubChem CID171247483
Molecular FormulaC10H13BrClFN2O2
Molecular Weight327.58 g/mol
Exact Mass325.98
IUPAC Nameethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(Br)nc1.Cl
InChIInChI=1S/C10H12BrFN2O2.ClH/c1-2-16-10(15)8(12)9(13)6-3-4-7(11)14-5-6;/h3-5,8-9H,2,13H2,1H3;1H/t8?,9-;/m0./s1
InChIKeyLHZLPZDABRVACN-MTFPJWTKSA-N
XLogP2.17
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.58
LogP ≤ 52.17
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 (2R,3S)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456251
ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456263
ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240758
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride (CID 171247483) is ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(Br)nc1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is LHZLPZDABRVACN-MTFPJWTKSA-N. The full InChI is InChI=1S/C10H12BrFN2O2.ClH/c1-2-16-10(15)8(12)9(13)6-3-4-7(11)14-5-6;/h3-5,8-9H,2,13H2,1H3;1H/t8?,9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 327.58 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171247483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).