dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate

C10H14N2O5 — CID 602936

IUPACdimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C#N)ON1C
InChIInChI=1S/C10H14N2O5/c1-9(6-11)5-10(7(13)15-3,8(14)16-4)12(2)17-9/h5H2,1-4H3
InChIKeyZBJAJZJALVKGRG-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.38
Rot. Bonds2

About dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate

dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate (PubChem CID 602936) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate
PubChem CID602936
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Namedimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C#N)ON1C
InChIInChI=1S/C10H14N2O5/c1-9(6-11)5-10(7(13)15-3,8(14)16-4)12(2)17-9/h5H2,1-4H3
InChIKeyZBJAJZJALVKGRG-UHFFFAOYSA-N
XLogP-0.38
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyano-2-methyl-1,2-oxazolidine-4-carboxylate
CID 166717131
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl (3R,5S)-5-formyl-2,3,5-trimethyl-1,2-oxazolidine-3-carboxylate
CID 102337663
methyl N-(1-cyano-2,2-dimethylcyclopropyl)carbamate
CID 130741851
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
methyl 1-acetyl-4-cyanopiperidine-4-carboxylate
CID 23447453
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 177456537
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate (CID 602936) is dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)(C#N)ON1C.
What is the InChIKey of dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate?
The InChIKey is ZBJAJZJALVKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-9(6-11)5-10(7(13)15-3,8(14)16-4)12(2)17-9/h5H2,1-4H3.
What are the key properties of dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate?
dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-cyano-2,5-dimethyl-1,2-oxazolidine-3,3-dicarboxylate is sourced from PubChem (CID 602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).