(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid

C16H24N2O6S — CID 155046051

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO)S(C)(=O)=O)cc1
InChIInChI=1S/C16H24N2O6S/c1-11-8-14(15(10-19)18(11)16(20)21)17(25(3,22)23)9-12-4-6-13(24-2)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,20,21)/t11-,14+,15+/m1/s1
InChIKeyRYWZZPFRMVTEST-UGFHNGPFSA-N
MW372.44 g/mol
LogP0.96
Rot. Bonds6

About (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid

(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046051) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155046051
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO)S(C)(=O)=O)cc1
InChIInChI=1S/C16H24N2O6S/c1-11-8-14(15(10-19)18(11)16(20)21)17(25(3,22)23)9-12-4-6-13(24-2)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,20,21)/t11-,14+,15+/m1/s1
InChIKeyRYWZZPFRMVTEST-UGFHNGPFSA-N
XLogP0.96
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 155046025
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
CID 168870611
2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 174009677
2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 163370223
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid (CID 155046051) is (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid is COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO)S(C)(=O)=O)cc1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is RYWZZPFRMVTEST-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11-8-14(15(10-19)18(11)16(20)21)17(25(3,22)23)9-12-4-6-13(24-2)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,20,21)/t11-,14+,15+/m1/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).