(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

C10H11F2N3O2 — CID 142475865

IUPAC(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C10H11F2N3O2/c11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h3-4,7-8H,1-2,5H2,(H,16,17)/t7?,8-/m1/s1
InChIKeyJOKGRBOXKXJUNJ-BRFYHDHCSA-N
MW243.21 g/mol
LogP0.86
Rot. Bonds2

About (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 142475865) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID142475865
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C10H11F2N3O2/c11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h3-4,7-8H,1-2,5H2,(H,16,17)/t7?,8-/m1/s1
InChIKeyJOKGRBOXKXJUNJ-BRFYHDHCSA-N
XLogP0.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.86
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-(2-Chloropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 45789847
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
3-(5-Fluoropyrimidin-2-yl)propanoic acid
CID 131084702
5-Fluoro-2-(piperidin-4-yl)pyrimidine, trifluoroacetic acid
CID 170914932
1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (CID 142475865) is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(F)cn2)C[C@H]1F.
What is the InChIKey of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is JOKGRBOXKXJUNJ-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c11-6-3-13-10(14-4-6)15-2-1-7(9(16)17)8(12)5-15/h3-4,7-8H,1-2,5H2,(H,16,17)/t7?,8-/m1/s1.
What are the key properties of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 243.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 142475865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).