tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C20H33N3O6S — CID 167080964

IUPACtert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C2CCN(C(=O)OC(C)(C)C)C2CO)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H33N3O6S/c1-20(2,3)29-19(25)22-12-11-17(18(22)14-24)23(30(26,27)21(4)5)13-15-7-9-16(28-6)10-8-15/h7-10,17-18,24H,11-14H2,1-6H3
InChIKeyYFLCLKWNHQTSNN-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 167080964) has the molecular formula C20H33N3O6S and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID167080964
Molecular FormulaC20H33N3O6S
Molecular Weight443.57 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C2CCN(C(=O)OC(C)(C)C)C2CO)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H33N3O6S/c1-20(2,3)29-19(25)22-12-11-17(18(22)14-24)23(30(26,27)21(4)5)13-15-7-9-16(28-6)10-8-15/h7-10,17-18,24H,11-14H2,1-6H3
InChIKeyYFLCLKWNHQTSNN-UHFFFAOYSA-N
XLogP1.67
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
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 (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 171548057
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
CID 129411083
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 167080964) is tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is COc1ccc(CN(C2CCN(C(=O)OC(C)(C)C)C2CO)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YFLCLKWNHQTSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6S/c1-20(2,3)29-19(25)22-12-11-17(18(22)14-24)23(30(26,27)21(4)5)13-15-7-9-16(28-6)10-8-15/h7-10,17-18,24H,11-14H2,1-6H3.
What are the key properties of tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167080964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).