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

C22H21F6NO3 — CID 134506945

IUPACethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO3/c1-2-32-19(30)29-12-17(14-6-4-3-5-7-14)18(13-29)15-8-10-16(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,17-18,31H,2,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyKFPSXJSVXTXYFX-MSOLQXFVSA-N
MW461.40 g/mol
LogP5.34
Rot. Bonds4

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

ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 134506945) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID134506945
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Nameethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](c2ccccc2)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO3/c1-2-32-19(30)29-12-17(14-6-4-3-5-7-14)18(13-29)15-8-10-16(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,17-18,31H,2,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyKFPSXJSVXTXYFX-MSOLQXFVSA-N
XLogP5.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone
CID 153313952
benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
CID 86670418
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
CID 71505976
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
CID 653465
ethyl 2-phenylthiomorpholine-4-carboxylate
CID 15665878
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate (CID 134506945) is ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate is CCOC(=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 ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is KFPSXJSVXTXYFX-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H21F6NO3/c1-2-32-19(30)29-12-17(14-6-4-3-5-7-14)18(13-29)15-8-10-16(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,17-18,31H,2,12-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate?
ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 461.40 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134506945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).