2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid

C17H28N2O4 — CID 166275616

IUPAC2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid
SMILESCN1CCCC(O)(CC(=O)N2CC=C(C(C)(C)C(=O)O)CC2)C1
InChIInChI=1S/C17H28N2O4/c1-16(2,15(21)22)13-5-9-19(10-6-13)14(20)11-17(23)7-4-8-18(3)12-17/h5,23H,4,6-12H2,1-3H3,(H,21,22)
InChIKeyDJXPXAYLPKQEKG-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.10
Rot. Bonds4

About 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid

2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid (PubChem CID 166275616) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid
PubChem CID166275616
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid
SMILESCN1CCCC(O)(CC(=O)N2CC=C(C(C)(C)C(=O)O)CC2)C1
InChIInChI=1S/C17H28N2O4/c1-16(2,15(21)22)13-5-9-19(10-6-13)14(20)11-17(23)7-4-8-18(3)12-17/h5,23H,4,6-12H2,1-3H3,(H,21,22)
InChIKeyDJXPXAYLPKQEKG-UHFFFAOYSA-N
XLogP1.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid (CID 166275616) is 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid is CN1CCCC(O)(CC(=O)N2CC=C(C(C)(C)C(=O)O)CC2)C1.
What is the InChIKey of 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid?
The InChIKey is DJXPXAYLPKQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-16(2,15(21)22)13-5-9-19(10-6-13)14(20)11-17(23)7-4-8-18(3)12-17/h5,23H,4,6-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid?
2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid has a molecular weight of 324.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-hydroxy-1-methylpiperidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166275616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).