methyl 2-isocyanato-3-methoxypropanoate

C6H9NO4 — CID 57068447

IUPACmethyl 2-isocyanato-3-methoxypropanoate
SMILESCOCC(N=C=O)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-3-5(7-4-8)6(9)11-2/h5H,3H2,1-2H3
InChIKeyZCESHQYVKKNWKJ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.49
Rot. Bonds4

About methyl 2-isocyanato-3-methoxypropanoate

methyl 2-isocyanato-3-methoxypropanoate (PubChem CID 57068447) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl 2-isocyanato-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-isocyanato-3-methoxypropanoate
PubChem CID57068447
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl 2-isocyanato-3-methoxypropanoate
SMILESCOCC(N=C=O)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-3-5(7-4-8)6(9)11-2/h5H,3H2,1-2H3
InChIKeyZCESHQYVKKNWKJ-UHFFFAOYSA-N
XLogP-0.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.49
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

Ethyl 2-isocyanatopropionate
CID 550681
methyl (2S)-2-isocyanatopropanoate
CID 7019162
Methyl (S)-(+)-2-Isocyanato-3-tert-butoxypropionate
CID 7019166
methyl (2R)-2-isocyanatopropanoate
CID 7159635
Methyl 2-isocyanatopropanoate
CID 2759403
Ethyl 4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54327806
Propanoic acid, 2-isocyanato-, ethyl ester, (2S)-
CID 7018874
4-Ethoxycarbonyl-2-methyl-2-oxazoline
CID 538229
Methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10844497
Dimethyl 2-(methoxymethylideneamino)propanedioate
CID 13442516
Diethyl 2-isocyanatopropanedioate
CID 101900714
ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134915860

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanato-3-methoxypropanoate?
The IUPAC name of methyl 2-isocyanato-3-methoxypropanoate (CID 57068447) is methyl 2-isocyanato-3-methoxypropanoate.
What is the SMILES notation for methyl 2-isocyanato-3-methoxypropanoate?
The canonical SMILES for methyl 2-isocyanato-3-methoxypropanoate is COCC(N=C=O)C(=O)OC.
What is the InChIKey of methyl 2-isocyanato-3-methoxypropanoate?
The InChIKey is ZCESHQYVKKNWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-10-3-5(7-4-8)6(9)11-2/h5H,3H2,1-2H3.
What are the key properties of methyl 2-isocyanato-3-methoxypropanoate?
methyl 2-isocyanato-3-methoxypropanoate has a molecular weight of 159.14 g/mol, XLogP of -0.49, 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-methoxypropanoate is sourced from PubChem (CID 57068447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).