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

C9H15NO4 — CID 2757243

IUPACmethyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(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
InChIKeyMMWNVZFZWRLTCL-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.68
Rot. Bonds4

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

methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 2757243) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID2757243
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(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
InChIKeyMMWNVZFZWRLTCL-UHFFFAOYSA-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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Related Compounds

CID 7019166
CID 7019166
CID 178200102
CID 178200102
CID 101900714
CID 101900714
CID 134915860
CID 134915860
CID 7159625
CID 7159625
CID 566610
CID 566610
CID 2759402
CID 2759402
CID 7016232
CID 7016232
CID 20681579
CID 20681579
CID 20681596
CID 20681596
CID 22744655
CID 22744655
CID 44248749
CID 44248749

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 2757243) is methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)N=C=O.
What is the InChIKey of methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is MMWNVZFZWRLTCL-UHFFFAOYSA-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.
What are the key properties of methyl 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 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 2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 2757243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).