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

C12H16FN3O2 — CID 104605891

IUPAC3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c13-10-6-14-12(15-7-10)16-5-1-2-9(8-16)3-4-11(17)18/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyHJDYOXJHQJEMOK-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.70
Rot. Bonds4

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

3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid (PubChem CID 104605891) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
PubChem CID104605891
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c13-10-6-14-12(15-7-10)16-5-1-2-9(8-16)3-4-11(17)18/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyHJDYOXJHQJEMOK-UHFFFAOYSA-N
XLogP1.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanesulfonamide
CID 154736534
3-[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]propanamide
CID 72927654
3-[1-(1,2,4-thiadiazol-5-yl)piperidin-3-yl]propanoic acid
CID 65270092
3-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]propanoic acid
CID 83064668
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 104606621
2-[[1-(5-iodopyrimidin-2-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814374
2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 114802329
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
3-[1-(3-cyanopyrazin-2-yl)piperidin-3-yl]propanoic acid
CID 55104922
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
5-fluoro-2-[(3R)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
CID 125135600

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid (CID 104605891) is 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid?
The InChIKey is HJDYOXJHQJEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-10-6-14-12(15-7-10)16-5-1-2-9(8-16)3-4-11(17)18/h6-7,9H,1-5,8H2,(H,17,18).
What are the key properties of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid?
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 104605891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).