tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C14H20F3N5O2 — CID 152501015

IUPACtert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)c(N)n2)C1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)22-5-4-8(7-22)20-11-19-6-9(10(18)21-11)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H3,18,19,20,21)/t8-/m1/s1
InChIKeyYDLVCNWEHRTZMU-MRVPVSSYSA-N
MW347.34 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 152501015) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID152501015
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Nametert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)c(N)n2)C1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)22-5-4-8(7-22)20-11-19-6-9(10(18)21-11)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H3,18,19,20,21)/t8-/m1/s1
InChIKeyYDLVCNWEHRTZMU-MRVPVSSYSA-N
XLogP2.50
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 152501015) is tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)c(N)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YDLVCNWEHRTZMU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-13(2,3)24-12(23)22-5-4-8(7-22)20-11-19-6-9(10(18)21-11)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H3,18,19,20,21)/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 152501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).