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

C13H15NO5 — CID 50924108

IUPAC1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCCC(=O)OC(C)OC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H15NO5/c1-3-4-12(15)18-8(2)19-13(16)10-7-11-9(14-10)5-6-17-11/h5-8,14H,3-4H2,1-2H3
InChIKeyVRMKZWIAKZZIPD-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.61
Rot. Bonds5

About 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate

1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 50924108) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID50924108
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCCC(=O)OC(C)OC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H15NO5/c1-3-4-12(15)18-8(2)19-13(16)10-7-11-9(14-10)5-6-17-11/h5-8,14H,3-4H2,1-2H3
InChIKeyVRMKZWIAKZZIPD-UHFFFAOYSA-N
XLogP2.61
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.61
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 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate (CID 50924108) is 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is CCCC(=O)OC(C)OC(=O)c1cc2occc2[nH]1.
What is the InChIKey of 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is VRMKZWIAKZZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-4-12(15)18-8(2)19-13(16)10-7-11-9(14-10)5-6-17-11/h5-8,14H,3-4H2,1-2H3.
What are the key properties of 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate?
1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 50924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).