tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate

C36H39NO2 — CID 90384844

IUPACtert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(c2ccccc2)c2ccccc2)CC1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2/c1-36(2,3)39-35(38)37-26-31(34(29-20-12-6-13-21-29)30-22-14-7-15-23-30)24-32(37)25-33(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-23,31-34H,24-26H2,1-3H3
InChIKeyYYGINRBZUBVIJX-UHFFFAOYSA-N
MW517.71 g/mol
LogP8.67
Rot. Bonds7

About tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate

tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate (PubChem CID 90384844) has the molecular formula C36H39NO2 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
PubChem CID90384844
Molecular FormulaC36H39NO2
Molecular Weight517.71 g/mol
Exact Mass517.30
IUPAC Nametert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(c2ccccc2)c2ccccc2)CC1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2/c1-36(2,3)39-35(38)37-26-31(34(29-20-12-6-13-21-29)30-22-14-7-15-23-30)24-32(37)25-33(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-23,31-34H,24-26H2,1-3H3
InChIKeyYYGINRBZUBVIJX-UHFFFAOYSA-N
XLogP8.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 10431656
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 100927918
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate (CID 90384844) is tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(c2ccccc2)c2ccccc2)CC1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate?
The InChIKey is YYGINRBZUBVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO2/c1-36(2,3)39-35(38)37-26-31(34(29-20-12-6-13-21-29)30-22-14-7-15-23-30)24-32(37)25-33(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-23,31-34H,24-26H2,1-3H3.
What are the key properties of tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate has a molecular weight of 517.71 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90384844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).