tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate

C15H19F3N2O2 — CID 160954971

IUPACtert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-12(21)7-6-10-8-11(15(16,17)18)20-13(19-10)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyRAVXHRXLTSGVDR-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate

tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate (PubChem CID 160954971) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
PubChem CID160954971
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-12(21)7-6-10-8-11(15(16,17)18)20-13(19-10)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyRAVXHRXLTSGVDR-UHFFFAOYSA-N
XLogP3.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate (CID 160954971) is tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate is CC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nc(C2CC2)n1.
What is the InChIKey of tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The InChIKey is RAVXHRXLTSGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-14(2,3)22-12(21)7-6-10-8-11(15(16,17)18)20-13(19-10)9-4-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate has a molecular weight of 316.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 160954971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).