3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid

C9H15NO2 — CID 127020565

IUPAC3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
SMILESCC1=CCCN(CCC(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h3H,2,4-7H2,1H3,(H,11,12)
InChIKeyDXSHSHZYAQIAGK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.11
Rot. Bonds3

About 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid

3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid (PubChem CID 127020565) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
PubChem CID127020565
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
SMILESCC1=CCCN(CCC(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h3H,2,4-7H2,1H3,(H,11,12)
InChIKeyDXSHSHZYAQIAGK-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid (CID 127020565) is 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid is CC1=CCCN(CCC(=O)O)C1.
What is the InChIKey of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The InChIKey is DXSHSHZYAQIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h3H,2,4-7H2,1H3,(H,11,12).
What are the key properties of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid is sourced from PubChem (CID 127020565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).