3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate

C9H12NO5- — CID 22715010

IUPAC3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate
SMILESCOC(=O)CC(=O)/N=C(\C)C(C)C(=O)[O-]
InChIInChI=1S/C9H13NO5/c1-5(9(13)14)6(2)10-7(11)4-8(12)15-3/h5H,4H2,1-3H3,(H,13,14)/p-1/b10-6+
InChIKeyZOCRRTDZYFQEFS-UXBLZVDNSA-M
MW214.20 g/mol
LogP-1.08
Rot. Bonds4

About 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate

3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate (PubChem CID 22715010) has the molecular formula C9H12NO5- and a molecular weight of 214.20 g/mol. Its IUPAC name is 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate.

Molecular Properties

Compound Name3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate
PubChem CID22715010
Molecular FormulaC9H12NO5-
Molecular Weight214.20 g/mol
Exact Mass214.07
IUPAC Name3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate
SMILESCOC(=O)CC(=O)/N=C(\C)C(C)C(=O)[O-]
InChIInChI=1S/C9H13NO5/c1-5(9(13)14)6(2)10-7(11)4-8(12)15-3/h5H,4H2,1-3H3,(H,13,14)/p-1/b10-6+
InChIKeyZOCRRTDZYFQEFS-UXBLZVDNSA-M
XLogP-1.08
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate?
The IUPAC name of 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate (CID 22715010) is 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate.
What is the SMILES notation for 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate?
The canonical SMILES for 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate is COC(=O)CC(=O)/N=C(\C)C(C)C(=O)[O-].
What is the InChIKey of 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate?
The InChIKey is ZOCRRTDZYFQEFS-UXBLZVDNSA-M. The full InChI is InChI=1S/C9H13NO5/c1-5(9(13)14)6(2)10-7(11)4-8(12)15-3/h5H,4H2,1-3H3,(H,13,14)/p-1/b10-6+.
What are the key properties of 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate?
3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate has a molecular weight of 214.20 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-oxopropanoyl)imino-2-methylbutanoate is sourced from PubChem (CID 22715010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).