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

C10H17NO2 — CID 130847053

IUPAC3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
SMILESCC1=CCCN(C(C)CC(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-8-4-3-5-11(7-8)9(2)6-10(12)13/h4,9H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyZHEUNEWPGDYTFL-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.50
Rot. Bonds3

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

3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid (PubChem CID 130847053) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
PubChem CID130847053
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
SMILESCC1=CCCN(C(C)CC(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-8-4-3-5-11(7-8)9(2)6-10(12)13/h4,9H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyZHEUNEWPGDYTFL-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.50
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)butanoic acid?
The IUPAC name of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid (CID 130847053) is 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid.
What is the SMILES notation for 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid?
The canonical SMILES for 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid is CC1=CCCN(C(C)CC(=O)O)C1.
What is the InChIKey of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid?
The InChIKey is ZHEUNEWPGDYTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8-4-3-5-11(7-8)9(2)6-10(12)13/h4,9H,3,5-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid?
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.50, 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)butanoic acid is sourced from PubChem (CID 130847053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).