tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C25H32F3N5O4 — CID 166101019

IUPACtert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H32F3N5O4/c1-24(2,3)37-23(34)33-14-19(30-22-29-9-8-21(31-22)32-10-12-35-13-11-32)20(15-33)36-16-17-4-6-18(7-5-17)25(26,27)28/h4-9,19-20H,10-16H2,1-3H3,(H,29,30,31)/t19-,20-/m1/s1
InChIKeyUTHWTKGNWYCMSA-WOJBJXKFSA-N
MW523.56 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 166101019) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID166101019
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Nametert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H32F3N5O4/c1-24(2,3)37-23(34)33-14-19(30-22-29-9-8-21(31-22)32-10-12-35-13-11-32)20(15-33)36-16-17-4-6-18(7-5-17)25(26,27)28/h4-9,19-20H,10-16H2,1-3H3,(H,29,30,31)/t19-,20-/m1/s1
InChIKeyUTHWTKGNWYCMSA-WOJBJXKFSA-N
XLogP3.95
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 166101019) is tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is UTHWTKGNWYCMSA-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c1-24(2,3)37-23(34)33-14-19(30-22-29-9-8-21(31-22)32-10-12-35-13-11-32)20(15-33)36-16-17-4-6-18(7-5-17)25(26,27)28/h4-9,19-20H,10-16H2,1-3H3,(H,29,30,31)/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166101019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).