2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

C9H15NO4 — CID 58767451

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESCCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12)
InChIKeyKLJBYENDBXZADS-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.86
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (PubChem CID 58767451) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
PubChem CID58767451
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESCCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12)
InChIKeyKLJBYENDBXZADS-UHFFFAOYSA-N
XLogP1.86
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.86
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 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (CID 58767451) is 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is CCC(=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The InChIKey is KLJBYENDBXZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid has a molecular weight of 201.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is sourced from PubChem (CID 58767451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).