1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate

C13H19NO6 — CID 11414924

IUPAC1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
SMILESCOC(=O)C1C=CC(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h6-9H,1-5H3
InChIKeyFXPZEEAWHAZCNX-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.88
Rot. Bonds2

About 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate

1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate (PubChem CID 11414924) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
PubChem CID11414924
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
SMILESCOC(=O)C1C=CC(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h6-9H,1-5H3
InChIKeyFXPZEEAWHAZCNX-UHFFFAOYSA-N
XLogP0.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11337595
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
2-O-tert-butyl 3-O-methyl 7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 138114415
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 58414967
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate (CID 11414924) is 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate is COC(=O)C1C=CC(C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate?
The InChIKey is FXPZEEAWHAZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h6-9H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate is sourced from PubChem (CID 11414924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).