tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

C28H28F3NO2 — CID 134498578

IUPACtert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(-c3c(F)cccc3F)cc2)C(C)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-16-22(28(4,17-32)20-12-14-21(29)15-13-20)18-8-10-19(11-9-18)25-23(30)6-5-7-24(25)31/h5-15,22H,16-17H2,1-4H3
InChIKeyYPGMUBDKFWQRIZ-UHFFFAOYSA-N
MW467.53 g/mol
LogP7.06
Rot. Bonds3

About tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 134498578) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID134498578
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(-c3c(F)cccc3F)cc2)C(C)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-16-22(28(4,17-32)20-12-14-21(29)15-13-20)18-8-10-19(11-9-18)25-23(30)6-5-7-24(25)31/h5-15,22H,16-17H2,1-4H3
InChIKeyYPGMUBDKFWQRIZ-UHFFFAOYSA-N
XLogP7.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-N-benzyl-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide;benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate;2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate;1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]phenyl]propan-2-ol
CID 161380989
(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid
CID 134498614
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 130003191
tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 88563088
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-4,6-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 75487620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (CID 134498578) is tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(-c3c(F)cccc3F)cc2)C(C)(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is YPGMUBDKFWQRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO2/c1-27(2,3)34-26(33)32-16-22(28(4,17-32)20-12-14-21(29)15-13-20)18-8-10-19(11-9-18)25-23(30)6-5-7-24(25)31/h5-15,22H,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134498578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).