trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate

C11H15NO6 — CID 125499499

IUPACtrimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
SMILESCOC(=O)CC[C@](C#N)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H15NO6/c1-16-8(13)4-5-11(7-12,10(15)18-3)6-9(14)17-2/h4-6H2,1-3H3/t11-/m1/s1
InChIKeyJGCDVJGABKCEOZ-LLVKDONJSA-N
MW257.24 g/mol
LogP0.19
Rot. Bonds6

About trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate

trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate (PubChem CID 125499499) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
PubChem CID125499499
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nametrimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
SMILESCOC(=O)CC[C@](C#N)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H15NO6/c1-16-8(13)4-5-11(7-12,10(15)18-3)6-9(14)17-2/h4-6H2,1-3H3/t11-/m1/s1
InChIKeyJGCDVJGABKCEOZ-LLVKDONJSA-N
XLogP0.19
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate
CID 143594790
methyl 2-cyano-4-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethyl]butanoate
CID 11587543
2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
CID 161483435
trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
CID 11002299
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
CID 89143276
methyl 4,4-dicyanobutanoate
CID 14027172
dimethyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10359378
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335
dimethyl 2,2-dimethylhexanedioate
CID 28400

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate (CID 125499499) is trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate is COC(=O)CC[C@](C#N)(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate?
The InChIKey is JGCDVJGABKCEOZ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15NO6/c1-16-8(13)4-5-11(7-12,10(15)18-3)6-9(14)17-2/h4-6H2,1-3H3/t11-/m1/s1.
What are the key properties of trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate?
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate has a molecular weight of 257.24 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate is sourced from PubChem (CID 125499499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).