tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C24H28F3NO5S — CID 166100647

IUPACtert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,3)33-22(29)28-13-18(16-34(30,31)20-7-5-4-6-8-20)21(14-28)32-15-17-9-11-19(12-10-17)24(25,26)27/h4-12,18,21H,13-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyQMVPFAKWVCLLAW-GHTZIAJQSA-N
MW499.55 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 166100647) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID166100647
Molecular FormulaC24H28F3NO5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Nametert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,3)33-22(29)28-13-18(16-34(30,31)20-7-5-4-6-8-20)21(14-28)32-15-17-9-11-19(12-10-17)24(25,26)27/h4-12,18,21H,13-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyQMVPFAKWVCLLAW-GHTZIAJQSA-N
XLogP4.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 166100647) is tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CS(=O)(=O)c2ccccc2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is QMVPFAKWVCLLAW-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-23(2,3)33-22(29)28-13-18(16-34(30,31)20-7-5-4-6-8-20)21(14-28)32-15-17-9-11-19(12-10-17)24(25,26)27/h4-12,18,21H,13-16H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166100647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).