trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

C13H15F3N2O2 — CID 165132928

IUPACtrans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N2O2/c1-12(2,3)20-11(19)8-6-7(8)10-17-5-4-9(18-10)13(14,15)16/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyIALZWEUQVFRCCN-YUMQZZPRSA-N
MW288.27 g/mol
LogP2.94
Rot. Bonds2

About trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 165132928) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID165132928
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Nametrans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N2O2/c1-12(2,3)20-11(19)8-6-7(8)10-17-5-4-9(18-10)13(14,15)16/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyIALZWEUQVFRCCN-YUMQZZPRSA-N
XLogP2.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 165132928) is trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]1c1nccc(C(F)(F)F)n1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is IALZWEUQVFRCCN-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-12(2,3)20-11(19)8-6-7(8)10-17-5-4-9(18-10)13(14,15)16/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 165132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).