(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate

C15H19ClFN3O3 — CID 87289460

IUPAC(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC2(C)CC2)CC1F
InChIInChI=1S/C15H19ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-3-6-20(7-10(11)17)14(21)23-15(2)4-5-15/h8,10-11H,3-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyWQYIRFXWUHVWGR-DTIOYNMSSA-N
MW343.79 g/mol
LogP2.92
Rot. Bonds3

About (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate

(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 87289460) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
PubChem CID87289460
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Name(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC2(C)CC2)CC1F
InChIInChI=1S/C15H19ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-3-6-20(7-10(11)17)14(21)23-15(2)4-5-15/h8,10-11H,3-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyWQYIRFXWUHVWGR-DTIOYNMSSA-N
XLogP2.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (CID 87289460) is (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is Cc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC2(C)CC2)CC1F.
What is the InChIKey of (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is WQYIRFXWUHVWGR-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-3-6-20(7-10(11)17)14(21)23-15(2)4-5-15/h8,10-11H,3-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 343.79 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 87289460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).