tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate

C25H26F7NO3 — CID 142754764

IUPACtert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-21(2,3)36-20(34)33-13-19(22(4,14-33)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(35,24(27,28)29)25(30,31)32/h5-12,19,35H,13-14H2,1-4H3/t19-,22+/m1/s1
InChIKeyNGYTWHUHSJFZCY-KNQAVFIVSA-N
MW521.47 g/mol
LogP6.43
Rot. Bonds3

About tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 142754764) has the molecular formula C25H26F7NO3 and a molecular weight of 521.47 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID142754764
Molecular FormulaC25H26F7NO3
Molecular Weight521.47 g/mol
Exact Mass521.18
IUPAC Nametert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-21(2,3)36-20(34)33-13-19(22(4,14-33)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(35,24(27,28)29)25(30,31)32/h5-12,19,35H,13-14H2,1-4H3/t19-,22+/m1/s1
InChIKeyNGYTWHUHSJFZCY-KNQAVFIVSA-N
XLogP6.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate (CID 142754764) is tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@](C)(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is NGYTWHUHSJFZCY-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H26F7NO3/c1-21(2,3)36-20(34)33-13-19(22(4,14-33)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(35,24(27,28)29)25(30,31)32/h5-12,19,35H,13-14H2,1-4H3/t19-,22+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 521.47 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).