tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C24H29F3N4O3 — CID 172860829

IUPACtert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(C3CC3)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(32)31-12-19(30-21-28-10-17(11-29-21)16-6-7-16)20(13-31)33-14-15-4-8-18(9-5-15)24(25,26)27/h4-5,8-11,16,19-20H,6-7,12-14H2,1-3H3,(H,28,29,30)/t19-,20-/m1/s1
InChIKeyZIGGGUNTHOPOCT-WOJBJXKFSA-N
MW478.52 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 172860829) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID172860829
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Nametert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(C3CC3)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(32)31-12-19(30-21-28-10-17(11-29-21)16-6-7-16)20(13-31)33-14-15-4-8-18(9-5-15)24(25,26)27/h4-5,8-11,16,19-20H,6-7,12-14H2,1-3H3,(H,28,29,30)/t19-,20-/m1/s1
InChIKeyZIGGGUNTHOPOCT-WOJBJXKFSA-N
XLogP4.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100935
2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 166101038
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100608
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214595
2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 174214524
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214683
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214663
tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171536983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 172860829) is tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(C3CC3)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is ZIGGGUNTHOPOCT-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(32)31-12-19(30-21-28-10-17(11-29-21)16-6-7-16)20(13-31)33-14-15-4-8-18(9-5-15)24(25,26)27/h4-5,8-11,16,19-20H,6-7,12-14H2,1-3H3,(H,28,29,30)/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.99, 6 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-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172860829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).