methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate

C16H17BrN2O2 — CID 124621854

IUPACmethyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@@H](NCc1cccc(C)c1Br)c1cccnc1
InChIInChI=1S/C16H17BrN2O2/c1-11-5-3-6-12(14(11)17)10-19-15(16(20)21-2)13-7-4-8-18-9-13/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1
InChIKeyWWNRKBPJHGLCPP-HNNXBMFYSA-N
MW349.23 g/mol
LogP3.16
Rot. Bonds5

About methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate

methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate (PubChem CID 124621854) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate
PubChem CID124621854
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@@H](NCc1cccc(C)c1Br)c1cccnc1
InChIInChI=1S/C16H17BrN2O2/c1-11-5-3-6-12(14(11)17)10-19-15(16(20)21-2)13-7-4-8-18-9-13/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1
InChIKeyWWNRKBPJHGLCPP-HNNXBMFYSA-N
XLogP3.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate?
The IUPAC name of methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate (CID 124621854) is methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate.
What is the SMILES notation for methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate?
The canonical SMILES for methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate is COC(=O)[C@@H](NCc1cccc(C)c1Br)c1cccnc1.
What is the InChIKey of methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate?
The InChIKey is WWNRKBPJHGLCPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-5-3-6-12(14(11)17)10-19-15(16(20)21-2)13-7-4-8-18-9-13/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate?
methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate has a molecular weight of 349.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate is sourced from PubChem (CID 124621854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).