methyl 3-cyano-2-methoxypropanoate

C6H9NO3 — CID 558532

IUPACmethyl 3-cyano-2-methoxypropanoate
SMILESCOC(=O)C(CC#N)OC
InChIInChI=1S/C6H9NO3/c1-9-5(3-4-7)6(8)10-2/h5H,3H2,1-2H3
InChIKeyQAOHJXQBVANLJS-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.09
Rot. Bonds3

About methyl 3-cyano-2-methoxypropanoate

methyl 3-cyano-2-methoxypropanoate (PubChem CID 558532) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl 3-cyano-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-methoxypropanoate
PubChem CID558532
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl 3-cyano-2-methoxypropanoate
SMILESCOC(=O)C(CC#N)OC
InChIInChI=1S/C6H9NO3/c1-9-5(3-4-7)6(8)10-2/h5H,3H2,1-2H3
InChIKeyQAOHJXQBVANLJS-UHFFFAOYSA-N
XLogP0.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl 2-(aminomethyl)-3-cyanopropanoate
CID 158944496
methyl 2-(cyanomethyl)butanoate
CID 15312095
methyl 3-bromo-2-methoxypropanoate
CID 13085535
methyl (2R)-2-methoxypentanoate
CID 30403288
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
CID 139906504
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
methyl 3-ethoxy-2-methoxypropanoate
CID 141379687
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-methoxypropanoate?
The IUPAC name of methyl 3-cyano-2-methoxypropanoate (CID 558532) is methyl 3-cyano-2-methoxypropanoate.
What is the SMILES notation for methyl 3-cyano-2-methoxypropanoate?
The canonical SMILES for methyl 3-cyano-2-methoxypropanoate is COC(=O)C(CC#N)OC.
What is the InChIKey of methyl 3-cyano-2-methoxypropanoate?
The InChIKey is QAOHJXQBVANLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-9-5(3-4-7)6(8)10-2/h5H,3H2,1-2H3.
What are the key properties of methyl 3-cyano-2-methoxypropanoate?
methyl 3-cyano-2-methoxypropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-methoxypropanoate is sourced from PubChem (CID 558532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).