2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid

C16H27N3O3 — CID 166289508

IUPAC2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cn[nH]c2C(C)(C)C)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)14-12(9-17-18-14)10-19-7-5-11(6-8-19)13(22-4)15(20)21/h9,11,13H,5-8,10H2,1-4H3,(H,17,18)(H,20,21)
InChIKeyVXMBUNXCEBPPLM-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.02
Rot. Bonds5

About 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid

2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 166289508) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid
PubChem CID166289508
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cn[nH]c2C(C)(C)C)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)14-12(9-17-18-14)10-19-7-5-11(6-8-19)13(22-4)15(20)21/h9,11,13H,5-8,10H2,1-4H3,(H,17,18)(H,20,21)
InChIKeyVXMBUNXCEBPPLM-UHFFFAOYSA-N
XLogP2.02
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid (CID 166289508) is 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(Cc2cn[nH]c2C(C)(C)C)CC1.
What is the InChIKey of 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is VXMBUNXCEBPPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)14-12(9-17-18-14)10-19-7-5-11(6-8-19)13(22-4)15(20)21/h9,11,13H,5-8,10H2,1-4H3,(H,17,18)(H,20,21).
What are the key properties of 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 309.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166289508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).