methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

C19H19N3O9S — CID 57370322

IUPACmethyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O9S/c1-12-3-6-15(7-4-12)32(28,29)31-14-10-18(19(23)30-2)20(11-14)16-8-5-13(21(24)25)9-17(16)22(26)27/h3-9,14,18H,10-11H2,1-2H3/t14?,18-/m0/s1
InChIKeyGGDHRBZBKSCHGZ-IBYPIGCZSA-N
MW465.44 g/mol
LogP2.34
Rot. Bonds7

About methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (PubChem CID 57370322) has the molecular formula C19H19N3O9S and a molecular weight of 465.44 g/mol. Its IUPAC name is methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
PubChem CID57370322
Molecular FormulaC19H19N3O9S
Molecular Weight465.44 g/mol
Exact Mass465.08
IUPAC Namemethyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O9S/c1-12-3-6-15(7-4-12)32(28,29)31-14-10-18(19(23)30-2)20(11-14)16-8-5-13(21(24)25)9-17(16)22(26)27/h3-9,14,18H,10-11H2,1-2H3/t14?,18-/m0/s1
InChIKeyGGDHRBZBKSCHGZ-IBYPIGCZSA-N
XLogP2.34
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 13162384
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (CID 57370322) is methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is GGDHRBZBKSCHGZ-IBYPIGCZSA-N. The full InChI is InChI=1S/C19H19N3O9S/c1-12-3-6-15(7-4-12)32(28,29)31-14-10-18(19(23)30-2)20(11-14)16-8-5-13(21(24)25)9-17(16)22(26)27/h3-9,14,18H,10-11H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 465.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 57370322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).