tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate

C27H28FNO2 — CID 135055594

IUPACtert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(F)cc2)C[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1
InChIKeyYRSZMMHNVOUXRI-DSITVLBTSA-N
MW417.52 g/mol
LogP7.03
Rot. Bonds3

About tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate (PubChem CID 135055594) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate
PubChem CID135055594
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Nametert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(F)cc2)C[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1
InChIKeyYRSZMMHNVOUXRI-DSITVLBTSA-N
XLogP7.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173697
(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591713
(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(phenylmethyl)-
CID 3077264
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909
(3aR, 7R,7aR)-2-t-butoxycarbonyl-4,4-diphenyl-7-fluoroperhydroisoindole
CID 54399787
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate (CID 135055594) is tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2ccc(F)cc2)C[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate?
The InChIKey is YRSZMMHNVOUXRI-DSITVLBTSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,23-25H,18H2,1-3H3/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135055594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).