dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate

C15H22N2O6 — CID 10853553

IUPACdimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C)n(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H22N2O6/c1-8-10(12(18)21-6)11(13(19)22-7)9(2)17(8)16-14(20)23-15(3,4)5/h1-7H3,(H,16,20)
InChIKeyNMJUXJADPCEVBZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.16
Rot. Bonds3

About dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate

dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate (PubChem CID 10853553) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate
PubChem CID10853553
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namedimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C)n(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H22N2O6/c1-8-10(12(18)21-6)11(13(19)22-7)9(2)17(8)16-14(20)23-15(3,4)5/h1-7H3,(H,16,20)
InChIKeyNMJUXJADPCEVBZ-UHFFFAOYSA-N
XLogP2.16
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate (CID 10853553) is dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c(C)n(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate?
The InChIKey is NMJUXJADPCEVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-8-10(12(18)21-6)11(13(19)22-7)9(2)17(8)16-14(20)23-15(3,4)5/h1-7H3,(H,16,20).
What are the key properties of dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate?
dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10853553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).