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

C15H21ClFN3O3 — CID 59566489

IUPACtert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C15H21ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-5-6-20(7-10(11)17)14(21)23-15(2,3)4/h8,10-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyRTIFZNPFZVYZLB-MNOVXSKESA-N
MW345.80 g/mol
LogP3.16
Rot. Bonds2

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

tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 59566489) has the molecular formula C15H21ClFN3O3 and a molecular weight of 345.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
PubChem CID59566489
Molecular FormulaC15H21ClFN3O3
Molecular Weight345.80 g/mol
Exact Mass345.13
IUPAC Nametert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C15H21ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-5-6-20(7-10(11)17)14(21)23-15(2,3)4/h8,10-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyRTIFZNPFZVYZLB-MNOVXSKESA-N
XLogP3.16
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (CID 59566489) is tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is Cc1c(Cl)ncnc1O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is RTIFZNPFZVYZLB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21ClFN3O3/c1-9-12(16)18-8-19-13(9)22-11-5-6-20(7-10(11)17)14(21)23-15(2,3)4/h8,10-11H,5-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 345.80 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 59566489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).