bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate

C14H21NO4 — CID 19980679

IUPACbis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate
SMILESCC(C)COC(=O)c1cc[nH]c1C(=O)OCC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)7-18-13(16)11-5-6-15-12(11)14(17)19-8-10(3)4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyOBTRKMZPIRNHSJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.64
Rot. Bonds6

About bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate

bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate (PubChem CID 19980679) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate
PubChem CID19980679
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namebis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate
SMILESCC(C)COC(=O)c1cc[nH]c1C(=O)OCC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)7-18-13(16)11-5-6-15-12(11)14(17)19-8-10(3)4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyOBTRKMZPIRNHSJ-UHFFFAOYSA-N
XLogP2.64
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate (CID 19980679) is bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate is CC(C)COC(=O)c1cc[nH]c1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate?
The InChIKey is OBTRKMZPIRNHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)7-18-13(16)11-5-6-15-12(11)14(17)19-8-10(3)4/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate?
bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 19980679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).