ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate

C10H13BrN2O3 — CID 125456263

IUPACethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](N)[C@H](O)c1ccc(Br)nc1
InChIInChI=1S/C10H13BrN2O3/c1-2-16-10(15)8(12)9(14)6-3-4-7(11)13-5-6/h3-5,8-9,14H,2,12H2,1H3/t8-,9-/m1/s1
InChIKeyFOOVRTCDHFJZRB-RKDXNWHRSA-N
MW289.13 g/mol
LogP0.77
Rot. Bonds4

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

ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate (PubChem CID 125456263) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
PubChem CID125456263
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Nameethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](N)[C@H](O)c1ccc(Br)nc1
InChIInChI=1S/C10H13BrN2O3/c1-2-16-10(15)8(12)9(14)6-3-4-7(11)13-5-6/h3-5,8-9,14H,2,12H2,1H3/t8-,9-/m1/s1
InChIKeyFOOVRTCDHFJZRB-RKDXNWHRSA-N
XLogP0.77
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
CID 171247483
ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate
CID 125458862
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240758
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
1-(6-bromo-3-pyridinyl)butan-1-ol
CID 87126777
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate (CID 125456263) is ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate is CCOC(=O)[C@H](N)[C@H](O)c1ccc(Br)nc1.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate?
The InChIKey is FOOVRTCDHFJZRB-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-2-16-10(15)8(12)9(14)6-3-4-7(11)13-5-6/h3-5,8-9,14H,2,12H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate?
ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate has a molecular weight of 289.13 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate is sourced from PubChem (CID 125456263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).