benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

C28H25F6NO3 — CID 149112154

IUPACbenzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESC[C@]1(c2ccccc2)CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F6NO3/c1-25(21-10-6-3-7-11-21)18-35(24(36)38-17-19-8-4-2-5-9-19)16-23(25)20-12-14-22(15-13-20)26(37,27(29,30)31)28(32,33)34/h2-15,23,37H,16-18H2,1H3/t23-,25+/m0/s1
InChIKeyQXLWCKRVFWGMJE-UKILVPOCSA-N
MW537.50 g/mol
LogP6.69
Rot. Bonds5

About benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 149112154) has the molecular formula C28H25F6NO3 and a molecular weight of 537.50 g/mol. Its IUPAC name is benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID149112154
Molecular FormulaC28H25F6NO3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Namebenzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESC[C@]1(c2ccccc2)CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F6NO3/c1-25(21-10-6-3-7-11-21)18-35(24(36)38-17-19-8-4-2-5-9-19)16-23(25)20-12-14-22(15-13-20)26(37,27(29,30)31)28(32,33)34/h2-15,23,37H,16-18H2,1H3/t23-,25+/m0/s1
InChIKeyQXLWCKRVFWGMJE-UKILVPOCSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CID 153313896
US11078186, Example 45
CID 134506953
US11078186, Example 27
CID 142754757
US11078186, Example 56
CID 149309349
US11078186, Example 85
CID 153313918
US11078186, Example 26
CID 134499099
US11078186, Example 5
CID 134499220
US11078186, Example 12
CID 134506855
US11078186, Example 17
CID 134506856
US11078186, Example 10
CID 134506858
US11078186, Example 14
CID 134506859
US11078186, Example 8
CID 134506969

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (CID 149112154) is benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is C[C@]1(c2ccccc2)CN(C(=O)OCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is QXLWCKRVFWGMJE-UKILVPOCSA-N. The full InChI is InChI=1S/C28H25F6NO3/c1-25(21-10-6-3-7-11-21)18-35(24(36)38-17-19-8-4-2-5-9-19)16-23(25)20-12-14-22(15-13-20)26(37,27(29,30)31)28(32,33)34/h2-15,23,37H,16-18H2,1H3/t23-,25+/m0/s1.
What are the key properties of benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 537.50 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 149112154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).