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

C12H15BrClNO3 — CID 126601906

IUPACpropan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(Cl)c1Br
InChIInChI=1S/C12H15BrClNO3/c1-5(2)18-12(17)11(16)8-6(3)15-7(4)9(13)10(8)14/h5,11,16H,1-4H3/t11-/m0/s1
InChIKeyBQWYEDXIVYOPES-NSHDSACASA-N
MW336.61 g/mol
LogP3.10
Rot. Bonds3

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

propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate (PubChem CID 126601906) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
PubChem CID126601906
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Namepropan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(Cl)c1Br
InChIInChI=1S/C12H15BrClNO3/c1-5(2)18-12(17)11(16)8-6(3)15-7(4)9(13)10(8)14/h5,11,16H,1-4H3/t11-/m0/s1
InChIKeyBQWYEDXIVYOPES-NSHDSACASA-N
XLogP3.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate (CID 126601906) is propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(Cl)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
The InChIKey is BQWYEDXIVYOPES-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrClNO3/c1-5(2)18-12(17)11(16)8-6(3)15-7(4)9(13)10(8)14/h5,11,16H,1-4H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate?
propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate has a molecular weight of 336.61 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate is sourced from PubChem (CID 126601906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).