tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C20H22F3NO4S2 — CID 146167651

IUPACtert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-19(2,3)28-18(25)16-14(20(21,22)23)17(15(24-16)13-10-7-11-29-13)30(26,27)12-8-5-4-6-9-12/h4-11,14-17,24H,1-3H3/t14-,15-,16-,17+/m1/s1
InChIKeySERXNBUMXVHDGD-VQHPVUNQSA-N
MW461.53 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 146167651) has the molecular formula C20H22F3NO4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID146167651
Molecular FormulaC20H22F3NO4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Nametert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-19(2,3)28-18(25)16-14(20(21,22)23)17(15(24-16)13-10-7-11-29-13)30(26,27)12-8-5-4-6-9-12/h4-11,14-17,24H,1-3H3/t14-,15-,16-,17+/m1/s1
InChIKeySERXNBUMXVHDGD-VQHPVUNQSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957511
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167648
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167649
Tert-butyl 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 53841098
Tert-butyl 5-(2-fluorophenyl)-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 53843505
Tert-butyl 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylate
CID 53917877
tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 54411293
Tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 76139788
Tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 139757858
methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 24874408
methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 102310282
methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 134963861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 146167651) is tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is SERXNBUMXVHDGD-VQHPVUNQSA-N. The full InChI is InChI=1S/C20H22F3NO4S2/c1-19(2,3)28-18(25)16-14(20(21,22)23)17(15(24-16)13-10-7-11-29-13)30(26,27)12-8-5-4-6-9-12/h4-11,14-17,24H,1-3H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5S)-4-(benzenesulfonyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 146167651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).