tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C21H25F3N4O3 — CID 166100739

IUPACtert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccncn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H25F3N4O3/c1-20(2,3)31-19(29)28-10-16(27-18-8-9-25-13-26-18)17(11-28)30-12-14-4-6-15(7-5-14)21(22,23)24/h4-9,13,16-17H,10-12H2,1-3H3,(H,25,26,27)/t16-,17-/m1/s1
InChIKeyIFLHWWMJQKCOFZ-IAGOWNOFSA-N
MW438.45 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 166100739) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID166100739
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Nametert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccncn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H25F3N4O3/c1-20(2,3)31-19(29)28-10-16(27-18-8-9-25-13-26-18)17(11-28)30-12-14-4-6-15(7-5-14)21(22,23)24/h4-9,13,16-17H,10-12H2,1-3H3,(H,25,26,27)/t16-,17-/m1/s1
InChIKeyIFLHWWMJQKCOFZ-IAGOWNOFSA-N
XLogP4.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 166100739) is tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2ccncn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is IFLHWWMJQKCOFZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-20(2,3)31-19(29)28-10-16(27-18-8-9-25-13-26-18)17(11-28)30-12-14-4-6-15(7-5-14)21(22,23)24/h4-9,13,16-17H,10-12H2,1-3H3,(H,25,26,27)/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166100739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).