tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C15H19F3N2O3 — CID 18357092

IUPACtert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-7-6-11(9-20)22-12-5-4-10(8-19-12)15(16,17)18/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyQQEHZKNEENCYBZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 18357092) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID18357092
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-7-6-11(9-20)22-12-5-4-10(8-19-12)15(16,17)18/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyQQEHZKNEENCYBZ-UHFFFAOYSA-N
XLogP3.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Rocastine
CID 57520
Rocastine, (R)-
CID 13726485
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-trifluoromethyl-pyridine
CID 21309637
2-[(1-Methylpyrrolidin-2-yl)methoxy]pyridine
CID 23223052
Morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635512
2,6-Dimethyl-morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635513
2-(2-Pyrrolidin-1-yl-ethoxy)-pyridine
CID 44325655
2-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 44325897
(5R)-3-((6-(1-cyclohexylethoxy)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591712
Pyrrolidine-1-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635893
US11045457, Example 37
CID 146401828
US11045457, Example 36
CID 146402410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 18357092) is tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is QQEHZKNEENCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-7-6-11(9-20)22-12-5-4-10(8-19-12)15(16,17)18/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18357092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).