ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate

C11H13BrClNO3 — CID 126615845

IUPACethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)nc(C)c(Br)c1Cl
InChIInChI=1S/C11H13BrClNO3/c1-4-17-11(16)10(15)7-5(2)14-6(3)8(12)9(7)13/h10,15H,4H2,1-3H3/t10-/m0/s1
InChIKeyLWEBVQPEHKHTCK-JTQLQIEISA-N
MW322.59 g/mol
LogP2.71
Rot. Bonds3

About ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate

ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate (PubChem CID 126615845) has the molecular formula C11H13BrClNO3 and a molecular weight of 322.59 g/mol. Its IUPAC name is ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
PubChem CID126615845
Molecular FormulaC11H13BrClNO3
Molecular Weight322.59 g/mol
Exact Mass320.98
IUPAC Nameethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)nc(C)c(Br)c1Cl
InChIInChI=1S/C11H13BrClNO3/c1-4-17-11(16)10(15)7-5(2)14-6(3)8(12)9(7)13/h10,15H,4H2,1-3H3/t10-/m0/s1
InChIKeyLWEBVQPEHKHTCK-JTQLQIEISA-N
XLogP2.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
CID 126601906
ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate
CID 70818320
ethyl 2-(2-bromo-3-chloro-6-fluorophenyl)-2-hydroxyacetate
CID 117496369
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-(5-bromo-2,4,6-trimethyl-3-pyridinyl)acetate
CID 126615435
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117487989
ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117490533

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate (CID 126615845) is ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1c(C)nc(C)c(Br)c1Cl.
What is the InChIKey of ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The InChIKey is LWEBVQPEHKHTCK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrClNO3/c1-4-17-11(16)10(15)7-5(2)14-6(3)8(12)9(7)13/h10,15H,4H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate has a molecular weight of 322.59 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate is sourced from PubChem (CID 126615845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).