3-methoxycarbonylimino-2-methylpropanoic acid

C6H9NO4 — CID 91200730

IUPAC3-methoxycarbonylimino-2-methylpropanoic acid
SMILESCOC(=O)N=CC(C)C(=O)O
InChIInChI=1S/C6H9NO4/c1-4(5(8)9)3-7-6(10)11-2/h3-4H,1-2H3,(H,8,9)
InChIKeyNMUDDDSHFHLQFI-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.54
Rot. Bonds2

About 3-methoxycarbonylimino-2-methylpropanoic acid

3-methoxycarbonylimino-2-methylpropanoic acid (PubChem CID 91200730) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-methoxycarbonylimino-2-methylpropanoic acid.

Molecular Properties

Compound Name3-methoxycarbonylimino-2-methylpropanoic acid
PubChem CID91200730
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-methoxycarbonylimino-2-methylpropanoic acid
SMILESCOC(=O)N=CC(C)C(=O)O
InChIInChI=1S/C6H9NO4/c1-4(5(8)9)3-7-6(10)11-2/h3-4H,1-2H3,(H,8,9)
InChIKeyNMUDDDSHFHLQFI-UHFFFAOYSA-N
XLogP0.54
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methoxycarbonylimino-2-methylpropanoic acid?
The IUPAC name of 3-methoxycarbonylimino-2-methylpropanoic acid (CID 91200730) is 3-methoxycarbonylimino-2-methylpropanoic acid.
What is the SMILES notation for 3-methoxycarbonylimino-2-methylpropanoic acid?
The canonical SMILES for 3-methoxycarbonylimino-2-methylpropanoic acid is COC(=O)N=CC(C)C(=O)O.
What is the InChIKey of 3-methoxycarbonylimino-2-methylpropanoic acid?
The InChIKey is NMUDDDSHFHLQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(5(8)9)3-7-6(10)11-2/h3-4H,1-2H3,(H,8,9).
What are the key properties of 3-methoxycarbonylimino-2-methylpropanoic acid?
3-methoxycarbonylimino-2-methylpropanoic acid has a molecular weight of 159.14 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylimino-2-methylpropanoic acid is sourced from PubChem (CID 91200730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).