2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid

C14H21N3O3 — CID 79158647

IUPAC2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(O)c(CN2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-10-3-4-13(18)12(15-10)9-16-5-7-17(8-6-16)11(2)14(19)20/h3-4,11,18H,5-9H2,1-2H3,(H,19,20)
InChIKeyHGMVXHKDOLFLGM-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.69
Rot. Bonds4

About 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 79158647) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID79158647
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(O)c(CN2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-10-3-4-13(18)12(15-10)9-16-5-7-17(8-6-16)11(2)14(19)20/h3-4,11,18H,5-9H2,1-2H3,(H,19,20)
InChIKeyHGMVXHKDOLFLGM-UHFFFAOYSA-N
XLogP0.69
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid (CID 79158647) is 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid is Cc1ccc(O)c(CN2CCN(C(C)C(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is HGMVXHKDOLFLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-3-4-13(18)12(15-10)9-16-5-7-17(8-6-16)11(2)14(19)20/h3-4,11,18H,5-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79158647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).