tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C14H20F3N3O2 — CID 124616177

IUPACtert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-5-10(9-19)20-8-6-11(18-20)14(15,16)17/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeySLDDDEQTJJWDOQ-SNVBAGLBSA-N
MW319.33 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 124616177) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID124616177
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-5-10(9-19)20-8-6-11(18-20)14(15,16)17/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeySLDDDEQTJJWDOQ-SNVBAGLBSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 124616177) is tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SLDDDEQTJJWDOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-5-10(9-19)20-8-6-11(18-20)14(15,16)17/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 124616177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).