(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid

C15H21ClFN3O3 — CID 87152423

IUPAC(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@H]1F
InChIInChI=1S/C15H21ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-5-6-20(14(21)22)11(10(9)17)15(2,3)4/h7,9-11H,5-6H2,1-4H3,(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyWOVHKQFTUXCTKT-QRHSGQBVSA-N
MW345.80 g/mol
LogP3.32
Rot. Bonds2

About (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid (PubChem CID 87152423) has the molecular formula C15H21ClFN3O3 and a molecular weight of 345.80 g/mol. Its IUPAC name is (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
PubChem CID87152423
Molecular FormulaC15H21ClFN3O3
Molecular Weight345.80 g/mol
Exact Mass345.13
IUPAC Name(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@H]1F
InChIInChI=1S/C15H21ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-5-6-20(14(21)22)11(10(9)17)15(2,3)4/h7,9-11H,5-6H2,1-4H3,(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyWOVHKQFTUXCTKT-QRHSGQBVSA-N
XLogP3.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid (CID 87152423) is (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-2-tert-butyl-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(C)(C)C)[C@H]1F.
What is the InChIKey of (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is WOVHKQFTUXCTKT-QRHSGQBVSA-N. The full InChI is InChI=1S/C15H21ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-5-6-20(14(21)22)11(10(9)17)15(2,3)4/h7,9-11H,5-6H2,1-4H3,(H,21,22)/t9-,10-,11?/m0/s1.
What are the key properties of (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 345.80 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 87152423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).