tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate

C17H23F3N4O2 — CID 162745587

IUPACtert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(N3CCC(C(F)(F)F)C3)cn2)C1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-8-11(9-24)14-21-6-13(7-22-14)23-5-4-12(10-23)17(18,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyUJFCGUXJSMIFAG-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 162745587) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID162745587
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nametert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(N3CCC(C(F)(F)F)C3)cn2)C1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-8-11(9-24)14-21-6-13(7-22-14)23-5-4-12(10-23)17(18,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyUJFCGUXJSMIFAG-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate (CID 162745587) is tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ncc(N3CCC(C(F)(F)F)C3)cn2)C1.
What is the InChIKey of tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is UJFCGUXJSMIFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-8-11(9-24)14-21-6-13(7-22-14)23-5-4-12(10-23)17(18,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162745587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).