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

C14H20FN3O3 — CID 166372435

IUPAC4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)O[C@H]1C[C@@H](F)CN(c2ccnc(C(=O)O)n2)C1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-10-6-9(15)7-18(8-10)11-4-5-16-12(17-11)13(19)20/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyNSQJAMPIYNRXIH-ZJUUUORDSA-N
MW297.33 g/mol
LogP1.91
Rot. Bonds3

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

4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid (PubChem CID 166372435) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
PubChem CID166372435
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)O[C@H]1C[C@@H](F)CN(c2ccnc(C(=O)O)n2)C1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-10-6-9(15)7-18(8-10)11-4-5-16-12(17-11)13(19)20/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyNSQJAMPIYNRXIH-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

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

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Launch Full Analysis

Related Compounds

6-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 167970296
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone
CID 10291693
5-[4-(3-fluoroazetidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
CID 178110060
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085574
5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 172587039
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234
6-(3-methoxyazetidin-1-yl)pyridine-3-carboxylic acid
CID 121201375
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 174432844
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid (CID 166372435) is 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid is CC(C)(C)O[C@H]1C[C@@H](F)CN(c2ccnc(C(=O)O)n2)C1.
What is the InChIKey of 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?
The InChIKey is NSQJAMPIYNRXIH-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-14(2,3)21-10-6-9(15)7-18(8-10)11-4-5-16-12(17-11)13(19)20/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid?
4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-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 4-[(3R,5S)-3-fluoro-5-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 166372435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).