2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate

C12H13NO5 — CID 50924257

IUPAC2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C12H13NO5/c1-7(2)11(14)17-6-18-12(15)9-5-10-8(13-9)3-4-16-10/h3-5,7,13H,6H2,1-2H3
InChIKeyBYUUWTKRGSJAAX-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.07
Rot. Bonds4

About 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate

2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 50924257) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID50924257
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C12H13NO5/c1-7(2)11(14)17-6-18-12(15)9-5-10-8(13-9)3-4-16-10/h3-5,7,13H,6H2,1-2H3
InChIKeyBYUUWTKRGSJAAX-UHFFFAOYSA-N
XLogP2.07
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (CID 50924257) is 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is CC(C)C(=O)OCOC(=O)c1cc2occc2[nH]1.
What is the InChIKey of 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is BYUUWTKRGSJAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(2)11(14)17-6-18-12(15)9-5-10-8(13-9)3-4-16-10/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 50924257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).