1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate

C13H19NO6 — CID 11822200

IUPAC1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-12(2,3)20-11(17)14-8-6-7-13(14,9(15)18-4)10(16)19-5/h6-7H,8H2,1-5H3
InChIKeyRWZIXQRZSPMBAC-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.88
Rot. Bonds2

About 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate

1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate (PubChem CID 11822200) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate
PubChem CID11822200
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-12(2,3)20-11(17)14-8-6-7-13(14,9(15)18-4)10(16)19-5/h6-7H,8H2,1-5H3
InChIKeyRWZIXQRZSPMBAC-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
1-[(tert-butoxy)carbonyl]-2-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 10489473
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-tert-butyl 2-methyl 2-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 10198668
1-Tert-butyl 2-methyl 2-methyl-1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 154814228
1-[(tert-butoxy)carbonyl]-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole-2-carboxylicacid
CID 155858778
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205
1-(tert-Butyl) 2-methyl (S)-4-fluoro-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 166466462
1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 169131288
1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 10707091

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate (CID 11822200) is 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate is COC(=O)C1(C(=O)OC)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate?
The InChIKey is RWZIXQRZSPMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-12(2,3)20-11(17)14-8-6-7-13(14,9(15)18-4)10(16)19-5/h6-7H,8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate?
1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-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 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate is sourced from PubChem (CID 11822200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).