tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate

C31H29F8NO5S — CID 118217699

IUPACtert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C31H29F8NO5S/c1-27(2,3)45-26(41)40-17-16-28(19-40,46(42,43)22-8-5-4-6-9-22)20-12-14-21(15-13-20)29(30(34,35)36,31(37,38)39)44-18-23-24(32)10-7-11-25(23)33/h4-15H,16-19H2,1-3H3
InChIKeyBWRYBGPLJSGTBO-UHFFFAOYSA-N
MW679.63 g/mol
LogP7.81
Rot. Bonds7

About tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 118217699) has the molecular formula C31H29F8NO5S and a molecular weight of 679.63 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID118217699
Molecular FormulaC31H29F8NO5S
Molecular Weight679.63 g/mol
Exact Mass679.16
IUPAC Nametert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C31H29F8NO5S/c1-27(2,3)45-26(41)40-17-16-28(19-40,46(42,43)22-8-5-4-6-9-22)20-12-14-21(15-13-20)29(30(34,35)36,31(37,38)39)44-18-23-24(32)10-7-11-25(23)33/h4-15H,16-19H2,1-3H3
InChIKeyBWRYBGPLJSGTBO-UHFFFAOYSA-N
XLogP7.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 118217699) is tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is BWRYBGPLJSGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F8NO5S/c1-27(2,3)45-26(41)40-17-16-28(19-40,46(42,43)22-8-5-4-6-9-22)20-12-14-21(15-13-20)29(30(34,35)36,31(37,38)39)44-18-23-24(32)10-7-11-25(23)33/h4-15H,16-19H2,1-3H3.
What are the key properties of tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 679.63 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118217699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).