methyl (2S)-3-cyano-2-methylpropanoate

C6H9NO2 — CID 92939013

IUPACmethyl (2S)-3-cyano-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CC#N
InChIInChI=1S/C6H9NO2/c1-5(3-4-7)6(8)9-2/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyOPJCVJWGOWBMJU-YFKPBYRVSA-N
MW127.14 g/mol
LogP0.71
Rot. Bonds2

About methyl (2S)-3-cyano-2-methylpropanoate

methyl (2S)-3-cyano-2-methylpropanoate (PubChem CID 92939013) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl (2S)-3-cyano-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyano-2-methylpropanoate
PubChem CID92939013
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl (2S)-3-cyano-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CC#N
InChIInChI=1S/C6H9NO2/c1-5(3-4-7)6(8)9-2/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyOPJCVJWGOWBMJU-YFKPBYRVSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134
methyl 3-cyano-2-methoxypropanoate
CID 558532
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
methyl 2-(aminomethyl)-3-cyanopropanoate
CID 158944496
methyl 2-(cyanomethyl)butanoate
CID 15312095
methyl 4-cyano-3-methylbutanoate
CID 83479099
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
CID 43452264
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyano-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-cyano-2-methylpropanoate (CID 92939013) is methyl (2S)-3-cyano-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-cyano-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-cyano-2-methylpropanoate is COC(=O)[C@@H](C)CC#N.
What is the InChIKey of methyl (2S)-3-cyano-2-methylpropanoate?
The InChIKey is OPJCVJWGOWBMJU-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(3-4-7)6(8)9-2/h5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-3-cyano-2-methylpropanoate?
methyl (2S)-3-cyano-2-methylpropanoate has a molecular weight of 127.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyano-2-methylpropanoate is sourced from PubChem (CID 92939013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).