1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate

C20H27NO9S — CID 166466461

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO9S/c1-13-6-8-14(9-7-13)31(25,26)29-11-10-28-16-12-15(18(23)27-5)21(17(16)22)19(24)30-20(2,3)4/h6-9,15-16H,10-12H2,1-5H3/t15-,16-/m0/s1
InChIKeyMMLULPSKWPVCBK-HOTGVXAUSA-N
MW457.50 g/mol
LogP1.79
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 166466461) has the molecular formula C20H27NO9S and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID166466461
Molecular FormulaC20H27NO9S
Molecular Weight457.50 g/mol
Exact Mass457.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO9S/c1-13-6-8-14(9-7-13)31(25,26)29-11-10-28-16-12-15(18(23)27-5)21(17(16)22)19(24)30-20(2,3)4/h6-9,15-16H,10-12H2,1-5H3/t15-,16-/m0/s1
InChIKeyMMLULPSKWPVCBK-HOTGVXAUSA-N
XLogP1.79
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate (CID 166466461) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OCCOS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is MMLULPSKWPVCBK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27NO9S/c1-13-6-8-14(9-7-13)31(25,26)29-11-10-28-16-12-15(18(23)27-5)21(17(16)22)19(24)30-20(2,3)4/h6-9,15-16H,10-12H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 457.50 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 166466461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).