3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid

C12H16FN3O2 — CID 104605898

IUPAC3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H16FN3O2/c13-10-7-14-12(15-8-10)16-5-3-9(4-6-16)1-2-11(17)18/h7-9H,1-6H2,(H,17,18)
InChIKeyCOMCCDZRPXGCBH-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.70
Rot. Bonds4

About 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid

3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid (PubChem CID 104605898) 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-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid
PubChem CID104605898
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H16FN3O2/c13-10-7-14-12(15-8-10)16-5-3-9(4-6-16)1-2-11(17)18/h7-9H,1-6H2,(H,17,18)
InChIKeyCOMCCDZRPXGCBH-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-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
1-(5-Bromopyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2761041
1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic Acid
CID 2761042
8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
2-(1-Pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66881245
1-(5-Bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 66981272
[2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87189347

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid (CID 104605898) is 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The InChIKey is COMCCDZRPXGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-10-7-14-12(15-8-10)16-5-3-9(4-6-16)1-2-11(17)18/h7-9H,1-6H2,(H,17,18).
What are the key properties of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid?
3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-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-4-yl]propanoic acid is sourced from PubChem (CID 104605898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).