benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C23H31N3O6S — CID 163370205

IUPACbenzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2CO)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H31N3O6S/c1-24(2)33(29,30)26(15-18-9-11-20(31-3)12-10-18)21-13-14-25(22(21)16-27)23(28)32-17-19-7-5-4-6-8-19/h4-12,21-22,27H,13-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyKAIYKWVMBCMHTQ-VXKWHMMOSA-N
MW477.58 g/mol
LogP2.08
Rot. Bonds9

About benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 163370205) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID163370205
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Namebenzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2CO)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H31N3O6S/c1-24(2)33(29,30)26(15-18-9-11-20(31-3)12-10-18)21-13-14-25(22(21)16-27)23(28)32-17-19-7-5-4-6-8-19/h4-12,21-22,27H,13-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyKAIYKWVMBCMHTQ-VXKWHMMOSA-N
XLogP2.08
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 163370205) is benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is COc1ccc(CN([C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2CO)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KAIYKWVMBCMHTQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-24(2)33(29,30)26(15-18-9-11-20(31-3)12-10-18)21-13-14-25(22(21)16-27)23(28)32-17-19-7-5-4-6-8-19/h4-12,21-22,27H,13-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163370205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).