2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid

C13H18FN3O2 — CID 104606022

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,11(18)19)9-4-3-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyJFBACJMNUYKINR-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.94
Rot. Bonds3

About 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 104606022) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID104606022
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,11(18)19)9-4-3-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyJFBACJMNUYKINR-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid (CID 104606022) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is JFBACJMNUYKINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,11(18)19)9-4-3-5-17(8-9)12-15-6-10(14)7-16-12/h6-7,9H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 104606022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).