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

C24H25F6NO3 — CID 134506969

IUPACtert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F6NO3/c1-21(2,3)34-20(32)31-13-18(15-7-5-4-6-8-15)19(14-31)16-9-11-17(12-10-16)22(33,23(25,26)27)24(28,29)30/h4-12,18-19,33H,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXSUUHMZKQJKLGH-OALUTQOASA-N
MW489.46 g/mol
LogP6.12
Rot. Bonds3

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

tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 134506969) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID134506969
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Nametert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F6NO3/c1-21(2,3)34-20(32)31-13-18(15-7-5-4-6-8-15)19(14-31)16-9-11-17(12-10-16)22(33,23(25,26)27)24(28,29)30/h4-12,18-19,33H,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyXSUUHMZKQJKLGH-OALUTQOASA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate (CID 134506969) is tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is XSUUHMZKQJKLGH-OALUTQOASA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-21(2,3)34-20(32)31-13-18(15-7-5-4-6-8-15)19(14-31)16-9-11-17(12-10-16)22(33,23(25,26)27)24(28,29)30/h4-12,18-19,33H,13-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 489.46 g/mol, XLogP of 6.12, 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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134506969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).