2-(3-methoxy-3-oxopropyl)iminopropanoic acid

C7H11NO4 — CID 101117453

IUPAC2-(3-methoxy-3-oxopropyl)iminopropanoic acid
SMILESCOC(=O)CC/N=C(\C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(10)11)8-4-3-6(9)12-2/h3-4H2,1-2H3,(H,10,11)/b8-5+
InChIKeyPRICOJRLHUWIGZ-VMPITWQZSA-N
MW173.17 g/mol
LogP0.09
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)iminopropanoic acid

2-(3-methoxy-3-oxopropyl)iminopropanoic acid (PubChem CID 101117453) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)iminopropanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)iminopropanoic acid
PubChem CID101117453
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(3-methoxy-3-oxopropyl)iminopropanoic acid
SMILESCOC(=O)CC/N=C(\C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(10)11)8-4-3-6(9)12-2/h3-4H2,1-2H3,(H,10,11)/b8-5+
InChIKeyPRICOJRLHUWIGZ-VMPITWQZSA-N
XLogP0.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)iminopropanoic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)iminopropanoic acid (CID 101117453) is 2-(3-methoxy-3-oxopropyl)iminopropanoic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)iminopropanoic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)iminopropanoic acid is COC(=O)CC/N=C(\C)C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)iminopropanoic acid?
The InChIKey is PRICOJRLHUWIGZ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(7(10)11)8-4-3-6(9)12-2/h3-4H2,1-2H3,(H,10,11)/b8-5+.
What are the key properties of 2-(3-methoxy-3-oxopropyl)iminopropanoic acid?
2-(3-methoxy-3-oxopropyl)iminopropanoic acid has a molecular weight of 173.17 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)iminopropanoic acid is sourced from PubChem (CID 101117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).