methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

C9H15NO4 — CID 7019166

IUPACmethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)N=C=O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m0/s1
InChIKeyMMWNVZFZWRLTCL-ZETCQYMHSA-N
MW201.22 g/mol
LogP0.68
Rot. Bonds4

About methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 7019166) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID7019166
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)N=C=O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m0/s1
InChIKeyMMWNVZFZWRLTCL-ZETCQYMHSA-N
XLogP0.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 7019166) is methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)N=C=O.
What is the InChIKey of methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is MMWNVZFZWRLTCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 201.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 7019166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).