ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate

C10H12BrFN2O2 — CID 171240797

IUPACethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(Br)n1
InChIInChI=1S/C10H12BrFN2O2/c1-2-16-10(15)8(12)9(13)6-4-3-5-7(11)14-6/h3-5,8-9H,2,13H2,1H3/t8?,9-/m1/s1
InChIKeyOALSDKLITGVHBI-YGPZHTELSA-N
MW291.12 g/mol
LogP1.75
Rot. Bonds4

About ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate

ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate (PubChem CID 171240797) has the molecular formula C10H12BrFN2O2 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
PubChem CID171240797
Molecular FormulaC10H12BrFN2O2
Molecular Weight291.12 g/mol
Exact Mass290.01
IUPAC Nameethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(Br)n1
InChIInChI=1S/C10H12BrFN2O2/c1-2-16-10(15)8(12)9(13)6-4-3-5-7(11)14-6/h3-5,8-9H,2,13H2,1H3/t8?,9-/m1/s1
InChIKeyOALSDKLITGVHBI-YGPZHTELSA-N
XLogP1.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.75
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-2-fluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
CID 171243263
(1R)-1-(6-bromo-2-pyridinyl)-2-methylbutan-1-amine
CID 130835904
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
CID 130806151
(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
CID 131029134
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
CID 171247483
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
(1S)-1-(6-bromo-2-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171222972

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate (CID 171240797) is ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1cccc(Br)n1.
What is the InChIKey of ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate?
The InChIKey is OALSDKLITGVHBI-YGPZHTELSA-N. The full InChI is InChI=1S/C10H12BrFN2O2/c1-2-16-10(15)8(12)9(13)6-4-3-5-7(11)14-6/h3-5,8-9H,2,13H2,1H3/t8?,9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate?
ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate has a molecular weight of 291.12 g/mol, XLogP of 1.75, 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-2-pyridinyl)-2-fluoropropanoate is sourced from PubChem (CID 171240797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).