1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate

C13H21NO7S — CID 156636245

IUPAC1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C=C1OS(C)(=O)=O
InChIInChI=1S/C13H21NO7S/c1-6-19-11(15)9-7-14(12(16)20-13(2,3)4)8-10(9)21-22(5,17)18/h8-9H,6-7H2,1-5H3
InChIKeyLZSUMXQWVLVBGV-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.23
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate (PubChem CID 156636245) has the molecular formula C13H21NO7S and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate
PubChem CID156636245
Molecular FormulaC13H21NO7S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C=C1OS(C)(=O)=O
InChIInChI=1S/C13H21NO7S/c1-6-19-11(15)9-7-14(12(16)20-13(2,3)4)8-10(9)21-22(5,17)18/h8-9H,6-7H2,1-5H3
InChIKeyLZSUMXQWVLVBGV-UHFFFAOYSA-N
XLogP1.23
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 57258449
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
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1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate (CID 156636245) is 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)C=C1OS(C)(=O)=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is LZSUMXQWVLVBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7S/c1-6-19-11(15)9-7-14(12(16)20-13(2,3)4)8-10(9)21-22(5,17)18/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 156636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).