[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate

C12H17NO4 — CID 14839076

IUPAC[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccc(CN(C)C)o1
InChIInChI=1S/C12H17NO4/c1-9(14)6-12(15)16-8-11-5-4-10(17-11)7-13(2)3/h4-5H,6-8H2,1-3H3
InChIKeyJHBQXRKHYCAGKD-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.36
Rot. Bonds6

About [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate

[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate (PubChem CID 14839076) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
PubChem CID14839076
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccc(CN(C)C)o1
InChIInChI=1S/C12H17NO4/c1-9(14)6-12(15)16-8-11-5-4-10(17-11)7-13(2)3/h4-5H,6-8H2,1-3H3
InChIKeyJHBQXRKHYCAGKD-UHFFFAOYSA-N
XLogP1.36
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate?
The IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate (CID 14839076) is [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate.
What is the SMILES notation for [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate?
The canonical SMILES for [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1ccc(CN(C)C)o1.
What is the InChIKey of [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate?
The InChIKey is JHBQXRKHYCAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(14)6-12(15)16-8-11-5-4-10(17-11)7-13(2)3/h4-5H,6-8H2,1-3H3.
What are the key properties of [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate?
[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate has a molecular weight of 239.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate is sourced from PubChem (CID 14839076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).