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

C11H19NO2 — CID 117205921

IUPAC3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid
SMILESCC(C)N1CCC=C(CCC(=O)O)C1
InChIInChI=1S/C11H19NO2/c1-9(2)12-7-3-4-10(8-12)5-6-11(13)14/h4,9H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyTXVSKIYETSUMTH-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.89
Rot. Bonds4

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

3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid (PubChem CID 117205921) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid
PubChem CID117205921
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid
SMILESCC(C)N1CCC=C(CCC(=O)O)C1
InChIInChI=1S/C11H19NO2/c1-9(2)12-7-3-4-10(8-12)5-6-11(13)14/h4,9H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyTXVSKIYETSUMTH-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.89
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-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid?
The IUPAC name of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid (CID 117205921) is 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid is CC(C)N1CCC=C(CCC(=O)O)C1.
What is the InChIKey of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid?
The InChIKey is TXVSKIYETSUMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)12-7-3-4-10(8-12)5-6-11(13)14/h4,9H,3,5-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid?
3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid is sourced from PubChem (CID 117205921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).