2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C8H13NO4 — CID 22744655

IUPAC2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(N=C=O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12)
InChIKeyDBFYGIMVACKRJK-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.59
Rot. Bonds4

About 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 22744655) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID22744655
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(N=C=O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12)
InChIKeyDBFYGIMVACKRJK-UHFFFAOYSA-N
XLogP0.59
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 22744655) is 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(N=C=O)C(=O)O.
What is the InChIKey of 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is DBFYGIMVACKRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,3)13-4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22744655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).