methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate

C15H15BrN2O2 — CID 125466772

IUPACmethyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc(Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-10(15(19)20-2)11-3-6-13(7-4-11)18-14-8-5-12(16)9-17-14/h3-10H,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyZYXBZPFOQQLBRT-SNVBAGLBSA-N
MW335.20 g/mol
LogP3.86
Rot. Bonds4

About methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate

methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate (PubChem CID 125466772) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate
PubChem CID125466772
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Namemethyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc(Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-10(15(19)20-2)11-3-6-13(7-4-11)18-14-8-5-12(16)9-17-14/h3-10H,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyZYXBZPFOQQLBRT-SNVBAGLBSA-N
XLogP3.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate (CID 125466772) is methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate is COC(=O)[C@H](C)c1ccc(Nc2ccc(Br)cn2)cc1.
What is the InChIKey of methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate?
The InChIKey is ZYXBZPFOQQLBRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10(15(19)20-2)11-3-6-13(7-4-11)18-14-8-5-12(16)9-17-14/h3-10H,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate?
methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate has a molecular weight of 335.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(5-bromo-2-pyridinyl)amino]phenyl]propanoate is sourced from PubChem (CID 125466772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).