tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate

C15H19F3N4O2 — CID 153387591

IUPACtert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=N/c2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(9-22)6-19-12-20-7-11(8-21-12)15(16,17)18/h6-8,10H,4-5,9H2,1-3H3/b19-6+
InChIKeyUZSACNZTBDZHLJ-KPSZGOFPSA-N
MW344.34 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate (PubChem CID 153387591) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate
PubChem CID153387591
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=N/c2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(9-22)6-19-12-20-7-11(8-21-12)15(16,17)18/h6-8,10H,4-5,9H2,1-3H3/b19-6+
InChIKeyUZSACNZTBDZHLJ-KPSZGOFPSA-N
XLogP3.45
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate (CID 153387591) is tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=N/c2ncc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate?
The InChIKey is UZSACNZTBDZHLJ-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(9-22)6-19-12-20-7-11(8-21-12)15(16,17)18/h6-8,10H,4-5,9H2,1-3H3/b19-6+.
What are the key properties of tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-[5-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153387591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).