2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one

C14H20N2O4 — CID 88977315

IUPAC2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one
SMILESCCOOCc1cc2occc2n1C(=O)C(N)C(C)C
InChIInChI=1S/C14H20N2O4/c1-4-19-20-8-10-7-12-11(5-6-18-12)16(10)14(17)13(15)9(2)3/h5-7,9,13H,4,8,15H2,1-3H3
InChIKeyXPTHBXWLPDHUBS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.33
Rot. Bonds6

About 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one

2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one (PubChem CID 88977315) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one
PubChem CID88977315
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one
SMILESCCOOCc1cc2occc2n1C(=O)C(N)C(C)C
InChIInChI=1S/C14H20N2O4/c1-4-19-20-8-10-7-12-11(5-6-18-12)16(10)14(17)13(15)9(2)3/h5-7,9,13H,4,8,15H2,1-3H3
InChIKeyXPTHBXWLPDHUBS-UHFFFAOYSA-N
XLogP2.33
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one (CID 88977315) is 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one is CCOOCc1cc2occc2n1C(=O)C(N)C(C)C.
What is the InChIKey of 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one?
The InChIKey is XPTHBXWLPDHUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-19-20-8-10-7-12-11(5-6-18-12)16(10)14(17)13(15)9(2)3/h5-7,9,13H,4,8,15H2,1-3H3.
What are the key properties of 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one?
2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one has a molecular weight of 280.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(ethylperoxymethyl)furo[3,2-b]pyrrol-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 88977315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).