(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

C15H19ClFN3O3 — CID 87289432

IUPAC(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C(C2(C)CC2)[C@H]1F
InChIInChI=1S/C15H19ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-3-6-20(14(21)22)11(10(9)17)15(2)4-5-15/h7,9-11H,3-6H2,1-2H3,(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyFOPXLXJZPLEPQD-QRHSGQBVSA-N
MW343.79 g/mol
LogP3.08
Rot. Bonds3

About (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 87289432) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID87289432
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Name(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C(C2(C)CC2)[C@H]1F
InChIInChI=1S/C15H19ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-3-6-20(14(21)22)11(10(9)17)15(2)4-5-15/h7,9-11H,3-6H2,1-2H3,(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyFOPXLXJZPLEPQD-QRHSGQBVSA-N
XLogP3.08
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.08
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-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 87289432) is (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is Cc1c(Cl)ncnc1O[C@H]1CCN(C(=O)O)C(C2(C)CC2)[C@H]1F.
What is the InChIKey of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is FOPXLXJZPLEPQD-QRHSGQBVSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-8-12(16)18-7-19-13(8)23-9-3-6-20(14(21)22)11(10(9)17)15(2)4-5-15/h7,9-11H,3-6H2,1-2H3,(H,21,22)/t9-,10-,11?/m0/s1.
What are the key properties of (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 343.79 g/mol, XLogP of 3.08, 3 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-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87289432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).