tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

C33H46F3N3O9S2 — CID 163370181

IUPACtert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C33H46F3N3O9S2/c1-32(2,3)47-31(40)38-19-18-29(39(50(43,44)37(4)5)21-23-10-14-26(45-6)15-11-23)30(38)22-46-27-16-12-24(13-17-27)25-8-7-9-28(20-25)48-49(41,42)33(34,35)36/h7-11,14-15,20,24,27,29-30H,12-13,16-19,21-22H2,1-6H3/t24?,27?,29-,30-/m0/s1
InChIKeyCMLIEXKEFOAGQW-XFEPQVJRSA-N
MW749.87 g/mol
LogP5.65
Rot. Bonds12

About tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 163370181) has the molecular formula C33H46F3N3O9S2 and a molecular weight of 749.87 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID163370181
Molecular FormulaC33H46F3N3O9S2
Molecular Weight749.87 g/mol
Exact Mass749.26
IUPAC Nametert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C33H46F3N3O9S2/c1-32(2,3)47-31(40)38-19-18-29(39(50(43,44)37(4)5)21-23-10-14-26(45-6)15-11-23)30(38)22-46-27-16-12-24(13-17-27)25-8-7-9-28(20-25)48-49(41,42)33(34,35)36/h7-11,14-15,20,24,27,29-30H,12-13,16-19,21-22H2,1-6H3/t24?,27?,29-,30-/m0/s1
InChIKeyCMLIEXKEFOAGQW-XFEPQVJRSA-N
XLogP5.65
TPSA131.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370426
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
CID 126676944
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate
CID 164579976
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
CID 170655661
(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-12-one
CID 167081003
tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate
CID 163370325
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (CID 163370181) is tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is COc1ccc(CN([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC2)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CMLIEXKEFOAGQW-XFEPQVJRSA-N. The full InChI is InChI=1S/C33H46F3N3O9S2/c1-32(2,3)47-31(40)38-19-18-29(39(50(43,44)37(4)5)21-23-10-14-26(45-6)15-11-23)30(38)22-46-27-16-12-24(13-17-27)25-8-7-9-28(20-25)48-49(41,42)33(34,35)36/h7-11,14-15,20,24,27,29-30H,12-13,16-19,21-22H2,1-6H3/t24?,27?,29-,30-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 749.87 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163370181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).