6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid

C14H20FN3O3 — CID 167970296

IUPAC6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)O[C@H]1C[C@@H](F)CN(c2cc(C(=O)O)ncn2)C1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-10-4-9(15)6-18(7-10)12-5-11(13(19)20)16-8-17-12/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyCOORRGHJRDEQAJ-ZJUUUORDSA-N
MW297.33 g/mol
LogP1.91
Rot. Bonds3

About 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid

6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 167970296) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID167970296
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)O[C@H]1C[C@@H](F)CN(c2cc(C(=O)O)ncn2)C1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-10-4-9(15)6-18(7-10)12-5-11(13(19)20)16-8-17-12/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyCOORRGHJRDEQAJ-ZJUUUORDSA-N
XLogP1.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 167970296) is 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid is CC(C)(C)O[C@H]1C[C@@H](F)CN(c2cc(C(=O)O)ncn2)C1.
What is the InChIKey of 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is COORRGHJRDEQAJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-14(2,3)21-10-4-9(15)6-18(7-10)12-5-11(13(19)20)16-8-17-12/h5,8-10H,4,6-7H2,1-3H3,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167970296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).