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

C8H13NO4 — CID 56608131

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h1-4H3,(H,10,11)
InChIKeyFFHWFJBGJAXCMA-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.47
Rot. Bonds1

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

2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 56608131) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
PubChem CID56608131
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h1-4H3,(H,10,11)
InChIKeyFFHWFJBGJAXCMA-UHFFFAOYSA-N
XLogP1.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 23088116
3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 151912976
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
2-[(2-Methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 58767451

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 56608131) is 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is CC(=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The InChIKey is FFHWFJBGJAXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h1-4H3,(H,10,11).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.47, 1 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]propanoic acid is sourced from PubChem (CID 56608131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).