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

C13H18FN3O2 — CID 104605986

IUPAC3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-9(5-12(18)19)10-3-2-4-17(8-10)13-15-6-11(14)7-16-13/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)
InChIKeyVIAHMYWVJDAVII-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.94
Rot. Bonds4

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

3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid (PubChem CID 104605986) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
PubChem CID104605986
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-9(5-12(18)19)10-3-2-4-17(8-10)13-15-6-11(14)7-16-13/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)
InChIKeyVIAHMYWVJDAVII-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72912945
8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
(2S)-6-(2-propan-2-ylpyrimidin-4-yl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164638010
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 168452670
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] cyclohexanecarboxylate
CID 57818826
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
[2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87189347
1-(5-Fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 104605913

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid (CID 104605986) is 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid?
The InChIKey is VIAHMYWVJDAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9(5-12(18)19)10-3-2-4-17(8-10)13-15-6-11(14)7-16-13/h6-7,9-10H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid?
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.94, 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]butanoic acid is sourced from PubChem (CID 104605986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).