aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane

C13H21NO5 — CID 144767506

IUPACaminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
SMILESCC.CC.NCOC(=O)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H9NO5.2C2H6/c10-5-15-9(13)7(12)4-6(11)8-2-1-3-14-8;2*1-2/h1-3H,4-5,10H2;2*1-2H3
InChIKeyLVNAZDRBMDMOBD-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.93
Rot. Bonds5

About aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane

aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane (PubChem CID 144767506) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane.

Molecular Properties

Compound Nameaminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
PubChem CID144767506
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameaminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
SMILESCC.CC.NCOC(=O)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H9NO5.2C2H6/c10-5-15-9(13)7(12)4-6(11)8-2-1-3-14-8;2*1-2/h1-3H,4-5,10H2;2*1-2H3
InChIKeyLVNAZDRBMDMOBD-UHFFFAOYSA-N
XLogP1.93
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
bromomethyl furan-2-carboxylate
CID 54363056
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
CID 142062801
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918

Frequently Asked Questions

What is the IUPAC name of aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane?
The IUPAC name of aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane (CID 144767506) is aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane.
What is the SMILES notation for aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane?
The canonical SMILES for aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane is CC.CC.NCOC(=O)C(=O)CC(=O)c1ccco1.
What is the InChIKey of aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane?
The InChIKey is LVNAZDRBMDMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5.2C2H6/c10-5-15-9(13)7(12)4-6(11)8-2-1-3-14-8;2*1-2/h1-3H,4-5,10H2;2*1-2H3.
What are the key properties of aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane?
aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane has a molecular weight of 271.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane is sourced from PubChem (CID 144767506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).