tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate

C23H27F2NO2 — CID 134849352

IUPACtert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](F)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F2NO2/c1-22(2,3)28-21(27)26-16-10-15-19(26)20(24)23(25,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyBFSSCAFBPMWFKU-VQTJNVASSA-N
MW387.47 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate (PubChem CID 134849352) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
PubChem CID134849352
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](F)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F2NO2/c1-22(2,3)28-21(27)26-16-10-15-19(26)20(24)23(25,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyBFSSCAFBPMWFKU-VQTJNVASSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
Ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 73025898
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate (CID 134849352) is tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](F)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate?
The InChIKey is BFSSCAFBPMWFKU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-22(2,3)28-21(27)26-16-10-15-19(26)20(24)23(25,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134849352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).