2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid

C13H16BrNO4 — CID 104814227

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-3-13(11(16)17,12(18)19-4-2)7-10-6-5-9(14)8-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyAGOUCMNZUVNPDT-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.43
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 104814227) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID104814227
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-3-13(11(16)17,12(18)19-4-2)7-10-6-5-9(14)8-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyAGOUCMNZUVNPDT-UHFFFAOYSA-N
XLogP2.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid (CID 104814227) is 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1ccc(Br)cn1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is AGOUCMNZUVNPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-13(11(16)17,12(18)19-4-2)7-10-6-5-9(14)8-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 104814227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).