methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C16H23NO8S2 — CID 10740862

IUPACmethyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@H](OS(C)(=O)=O)C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C16H23NO8S2/c1-4-9-24-12-5-7-14(8-6-12)27(21,22)17-11-13(25-26(3,19)20)10-15(17)16(18)23-2/h5-8,13,15H,4,9-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyTZCFYTAIIRSRGY-UKRRQHHQSA-N
MW421.49 g/mol
LogP0.76
Rot. Bonds8

About methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 10740862) has the molecular formula C16H23NO8S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID10740862
Molecular FormulaC16H23NO8S2
Molecular Weight421.49 g/mol
Exact Mass421.09
IUPAC Namemethyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@H](OS(C)(=O)=O)C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C16H23NO8S2/c1-4-9-24-12-5-7-14(8-6-12)27(21,22)17-11-13(25-26(3,19)20)10-15(17)16(18)23-2/h5-8,13,15H,4,9-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyTZCFYTAIIRSRGY-UKRRQHHQSA-N
XLogP0.76
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate
CID 10600743
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(2R,4S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-hydroxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10742072
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 10740862) is methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate is CCCOc1ccc(S(=O)(=O)N2C[C@H](OS(C)(=O)=O)C[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is TZCFYTAIIRSRGY-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23NO8S2/c1-4-9-24-12-5-7-14(8-6-12)27(21,22)17-11-13(25-26(3,19)20)10-15(17)16(18)23-2/h5-8,13,15H,4,9-11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10740862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).