butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate

C11H12FNO3 — CID 70792734

IUPACbutyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCCCOC(=O)c1[nH]c2ccoc2c1F
InChIInChI=1S/C11H12FNO3/c1-2-3-5-16-11(14)9-8(12)10-7(13-9)4-6-15-10/h4,6,13H,2-3,5H2,1H3
InChIKeyBXYXKDQAEVFTMP-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.86
Rot. Bonds4

About butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate

butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 70792734) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebutyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID70792734
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namebutyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCCCOC(=O)c1[nH]c2ccoc2c1F
InChIInChI=1S/C11H12FNO3/c1-2-3-5-16-11(14)9-8(12)10-7(13-9)4-6-15-10/h4,6,13H,2-3,5H2,1H3
InChIKeyBXYXKDQAEVFTMP-UHFFFAOYSA-N
XLogP2.86
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate (CID 70792734) is butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate is CCCCOC(=O)c1[nH]c2ccoc2c1F.
What is the InChIKey of butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is BXYXKDQAEVFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-2-3-5-16-11(14)9-8(12)10-7(13-9)4-6-15-10/h4,6,13H,2-3,5H2,1H3.
What are the key properties of butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?
butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 225.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 70792734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).