tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C15H21F3N4O2 — CID 126849973

IUPACtert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)21-10-4-5-22(8-10)12-6-11(19-9-20-12)7-15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,23)
InChIKeyJVGVTQAQTAKXEF-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 126849973) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID126849973
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)21-10-4-5-22(8-10)12-6-11(19-9-20-12)7-15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,23)
InChIKeyJVGVTQAQTAKXEF-UHFFFAOYSA-N
XLogP2.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 126849973) is tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(CC(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is JVGVTQAQTAKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)21-10-4-5-22(8-10)12-6-11(19-9-20-12)7-15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126849973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).