tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate

C15H19ClF3N3O3 — CID 170752032

IUPACtert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(Cl)n2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O3/c1-14(2,3)25-13(23)22-7-5-9(8-10(22)15(17,18)19)24-11-4-6-20-12(16)21-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYIHZJFZTGJSSIT-VHSXEESVSA-N
MW381.78 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 170752032) has the molecular formula C15H19ClF3N3O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID170752032
Molecular FormulaC15H19ClF3N3O3
Molecular Weight381.78 g/mol
Exact Mass381.11
IUPAC Nametert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(Cl)n2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O3/c1-14(2,3)25-13(23)22-7-5-9(8-10(22)15(17,18)19)24-11-4-6-20-12(16)21-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYIHZJFZTGJSSIT-VHSXEESVSA-N
XLogP3.84
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 138697173
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine
CID 121284010
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
CID 164601488
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 162725383
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate (CID 170752032) is tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(Cl)n2)C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is YIHZJFZTGJSSIT-VHSXEESVSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3/c1-14(2,3)25-13(23)22-7-5-9(8-10(22)15(17,18)19)24-11-4-6-20-12(16)21-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 381.78 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170752032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).