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

C26H29F6NO3 — CID 134506972

IUPACtert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate
SMILESCC[C@]1(c2ccccc2)CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H29F6NO3/c1-5-23(18-9-7-6-8-10-18)16-33(21(34)36-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(35,25(27,28)29)26(30,31)32/h6-14,20,35H,5,15-16H2,1-4H3/t20-,23+/m0/s1
InChIKeyYMHSHFHWZNYMCI-NZQKXSOJSA-N
MW517.51 g/mol
LogP6.68
Rot. Bonds4

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

tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate (PubChem CID 134506972) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate
PubChem CID134506972
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nametert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate
SMILESCC[C@]1(c2ccccc2)CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H29F6NO3/c1-5-23(18-9-7-6-8-10-18)16-33(21(34)36-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(35,25(27,28)29)26(30,31)32/h6-14,20,35H,5,15-16H2,1-4H3/t20-,23+/m0/s1
InChIKeyYMHSHFHWZNYMCI-NZQKXSOJSA-N
XLogP6.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate (CID 134506972) is tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate is CC[C@]1(c2ccccc2)CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is YMHSHFHWZNYMCI-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-5-23(18-9-7-6-8-10-18)16-33(21(34)36-22(2,3)4)15-20(23)17-11-13-19(14-12-17)24(35,25(27,28)29)26(30,31)32/h6-14,20,35H,5,15-16H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134506972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).