2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid

C10H17NO2 — CID 117205948

IUPAC2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid
SMILESCC(CCC1=CCCNC1)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(10(12)13)4-5-9-3-2-6-11-7-9/h3,8,11H,2,4-7H2,1H3,(H,12,13)
InChIKeyGNHWVJSUUWDHTI-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.41
Rot. Bonds4

About 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid

2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid (PubChem CID 117205948) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid
PubChem CID117205948
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid
SMILESCC(CCC1=CCCNC1)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(10(12)13)4-5-9-3-2-6-11-7-9/h3,8,11H,2,4-7H2,1H3,(H,12,13)
InChIKeyGNHWVJSUUWDHTI-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid (CID 117205948) is 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid is CC(CCC1=CCCNC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid?
The InChIKey is GNHWVJSUUWDHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(10(12)13)4-5-9-3-2-6-11-7-9/h3,8,11H,2,4-7H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid?
2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)butanoic acid is sourced from PubChem (CID 117205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).