3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

C11H19NO4 — CID 147590893

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h1-6H3,(H,13,14)
InChIKeyFYGSHLFUTKXHCN-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.49
Rot. Bonds1

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (PubChem CID 147590893) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
PubChem CID147590893
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h1-6H3,(H,13,14)
InChIKeyFYGSHLFUTKXHCN-UHFFFAOYSA-N
XLogP2.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.49
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 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (CID 147590893) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is CC(C)(C)OC(=O)N=C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The InChIKey is FYGSHLFUTKXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h1-6H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is sourced from PubChem (CID 147590893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).