2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid

C12H17NO4 — CID 75537472

IUPAC2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid
SMILESCCCOc1cccn(CC(C)C(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-3-7-17-10-5-4-6-13(11(10)14)8-9(2)12(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyOLZRFBHAEXYPHK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.36
Rot. Bonds6

About 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid

2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid (PubChem CID 75537472) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid
PubChem CID75537472
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid
SMILESCCCOc1cccn(CC(C)C(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-3-7-17-10-5-4-6-13(11(10)14)8-9(2)12(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyOLZRFBHAEXYPHK-UHFFFAOYSA-N
XLogP1.36
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid (CID 75537472) is 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid is CCCOc1cccn(CC(C)C(=O)O)c1=O.
What is the InChIKey of 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid?
The InChIKey is OLZRFBHAEXYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-7-17-10-5-4-6-13(11(10)14)8-9(2)12(15)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid?
2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanoic acid is sourced from PubChem (CID 75537472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).