3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid

C8H11NO5 — CID 130696078

IUPAC3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid
SMILESCC1(NC(=O)C(=O)C(=O)O)CCOC1
InChIInChI=1S/C8H11NO5/c1-8(2-3-14-4-8)9-6(11)5(10)7(12)13/h2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyNBIUJHHLNJGRSL-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.06
Rot. Bonds3

About 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid

3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid (PubChem CID 130696078) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid
PubChem CID130696078
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid
SMILESCC1(NC(=O)C(=O)C(=O)O)CCOC1
InChIInChI=1S/C8H11NO5/c1-8(2-3-14-4-8)9-6(11)5(10)7(12)13/h2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyNBIUJHHLNJGRSL-UHFFFAOYSA-N
XLogP-1.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid (CID 130696078) is 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid is CC1(NC(=O)C(=O)C(=O)O)CCOC1.
What is the InChIKey of 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid?
The InChIKey is NBIUJHHLNJGRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-8(2-3-14-4-8)9-6(11)5(10)7(12)13/h2-4H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid?
3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid has a molecular weight of 201.18 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid is sourced from PubChem (CID 130696078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).