furan-2-yl 3-amino-3-oxopropanoate

C7H7NO4 — CID 141082647

IUPACfuran-2-yl 3-amino-3-oxopropanoate
SMILESNC(=O)CC(=O)Oc1ccco1
InChIInChI=1S/C7H7NO4/c8-5(9)4-6(10)12-7-2-1-3-11-7/h1-3H,4H2,(H2,8,9)
InChIKeyXMVRASCTLITXLG-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.06
Rot. Bonds3

About furan-2-yl 3-amino-3-oxopropanoate

furan-2-yl 3-amino-3-oxopropanoate (PubChem CID 141082647) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is furan-2-yl 3-amino-3-oxopropanoate.

Molecular Properties

Compound Namefuran-2-yl 3-amino-3-oxopropanoate
PubChem CID141082647
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Namefuran-2-yl 3-amino-3-oxopropanoate
SMILESNC(=O)CC(=O)Oc1ccco1
InChIInChI=1S/C7H7NO4/c8-5(9)4-6(10)12-7-2-1-3-11-7/h1-3H,4H2,(H2,8,9)
InChIKeyXMVRASCTLITXLG-UHFFFAOYSA-N
XLogP0.06
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;furan-2-yl hydrogen carbonate;hydride;hydrate
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azane;carbonic acid;carboxy furan-2-yloxycarbonyl carbonate
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CID 58854776
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Frequently Asked Questions

What is the IUPAC name of furan-2-yl 3-amino-3-oxopropanoate?
The IUPAC name of furan-2-yl 3-amino-3-oxopropanoate (CID 141082647) is furan-2-yl 3-amino-3-oxopropanoate.
What is the SMILES notation for furan-2-yl 3-amino-3-oxopropanoate?
The canonical SMILES for furan-2-yl 3-amino-3-oxopropanoate is NC(=O)CC(=O)Oc1ccco1.
What is the InChIKey of furan-2-yl 3-amino-3-oxopropanoate?
The InChIKey is XMVRASCTLITXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c8-5(9)4-6(10)12-7-2-1-3-11-7/h1-3H,4H2,(H2,8,9).
What are the key properties of furan-2-yl 3-amino-3-oxopropanoate?
furan-2-yl 3-amino-3-oxopropanoate has a molecular weight of 169.14 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl 3-amino-3-oxopropanoate is sourced from PubChem (CID 141082647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).