(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid

C11H13ClFN3O3 — CID 87088000

IUPAC(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C11H13ClFN3O3/c1-6-9(12)14-5-15-10(6)19-8-2-3-16(11(17)18)4-7(8)13/h5,7-8H,2-4H2,1H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyISLDFPIIFFAFBU-SFYZADRCSA-N
MW289.69 g/mol
LogP1.91
Rot. Bonds2

About (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid (PubChem CID 87088000) has the molecular formula C11H13ClFN3O3 and a molecular weight of 289.69 g/mol. Its IUPAC name is (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
PubChem CID87088000
Molecular FormulaC11H13ClFN3O3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C11H13ClFN3O3/c1-6-9(12)14-5-15-10(6)19-8-2-3-16(11(17)18)4-7(8)13/h5,7-8H,2-4H2,1H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyISLDFPIIFFAFBU-SFYZADRCSA-N
XLogP1.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid (CID 87088000) is (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid is Cc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C[C@H]1F.
What is the InChIKey of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is ISLDFPIIFFAFBU-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13ClFN3O3/c1-6-9(12)14-5-15-10(6)19-8-2-3-16(11(17)18)4-7(8)13/h5,7-8H,2-4H2,1H3,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 289.69 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 87088000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).