tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C22H32F2N2O7S — CID 171548057

IUPACtert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(OC)cc1)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC)C1(F)F
InChIInChI=1S/C22H32F2N2O7S/c1-7-34(29,30)26(13-15-8-10-16(31-5)11-9-15)18-14-25(20(28)33-21(2,3)4)17(22(18,23)24)12-19(27)32-6/h8-11,17-18H,7,12-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyYIXUDHXCZNXQFH-QZTJIDSGSA-N
MW506.57 g/mol
LogP3.03
Rot. Bonds8

About tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 171548057) has the molecular formula C22H32F2N2O7S and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID171548057
Molecular FormulaC22H32F2N2O7S
Molecular Weight506.57 g/mol
Exact Mass506.19
IUPAC Nametert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(OC)cc1)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC)C1(F)F
InChIInChI=1S/C22H32F2N2O7S/c1-7-34(29,30)26(13-15-8-10-16(31-5)11-9-15)18-14-25(20(28)33-21(2,3)4)17(22(18,23)24)12-19(27)32-6/h8-11,17-18H,7,12-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyYIXUDHXCZNXQFH-QZTJIDSGSA-N
XLogP3.03
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 177252460
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
tert-butyl 2-(2-methoxy-2-oxoethyl)-3,3,5-trimethylpiperidine-1-carboxylate
CID 123854967
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl 3-[2-[(4-methoxyphenyl)methylsulfamoyl]ethyl]azetidine-1-carboxylate
CID 163274974
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589385
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 171548057) is tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCS(=O)(=O)N(Cc1ccc(OC)cc1)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC)C1(F)F.
What is the InChIKey of tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is YIXUDHXCZNXQFH-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H32F2N2O7S/c1-7-34(29,30)26(13-15-8-10-16(31-5)11-9-15)18-14-25(20(28)33-21(2,3)4)17(22(18,23)24)12-19(27)32-6/h8-11,17-18H,7,12-14H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171548057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).