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

C13H15NO5 — CID 50924258

IUPAC2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H15NO5/c1-13(2,3)12(16)19-7-18-11(15)9-6-10-8(14-9)4-5-17-10/h4-6,14H,7H2,1-3H3
InChIKeyRSMJLFQPKFRZDO-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.46
Rot. Bonds3

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

2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 50924258) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID50924258
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H15NO5/c1-13(2,3)12(16)19-7-18-11(15)9-6-10-8(14-9)4-5-17-10/h4-6,14H,7H2,1-3H3
InChIKeyRSMJLFQPKFRZDO-UHFFFAOYSA-N
XLogP2.46
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.46
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 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (CID 50924258) is 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cc2occc2[nH]1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RSMJLFQPKFRZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(2,3)12(16)19-7-18-11(15)9-6-10-8(14-9)4-5-17-10/h4-6,14H,7H2,1-3H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 50924258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).