dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate

C10H13NO4 — CID 11506731

IUPACdimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C)/C=C/C#N
InChIInChI=1S/C10H13NO4/c1-7(5-4-6-11)8(9(12)14-2)10(13)15-3/h4-5,7-8H,1-3H3/b5-4+/t7-/m1/s1
InChIKeyKAOFVQIGAWEHCY-SMMXGFFBSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds4

About dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate

dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate (PubChem CID 11506731) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
PubChem CID11506731
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C)/C=C/C#N
InChIInChI=1S/C10H13NO4/c1-7(5-4-6-11)8(9(12)14-2)10(13)15-3/h4-5,7-8H,1-3H3/b5-4+/t7-/m1/s1
InChIKeyKAOFVQIGAWEHCY-SMMXGFFBSA-N
XLogP0.66
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
CID 24977021
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate
CID 170450776
(E,4S)-4-methoxypent-2-enenitrile
CID 100950692
methyl 2,2-dicyanoacetate
CID 10931428
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate (CID 11506731) is dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](C)/C=C/C#N.
What is the InChIKey of dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate?
The InChIKey is KAOFVQIGAWEHCY-SMMXGFFBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(5-4-6-11)8(9(12)14-2)10(13)15-3/h4-5,7-8H,1-3H3/b5-4+/t7-/m1/s1.
What are the key properties of dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate has a molecular weight of 211.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate is sourced from PubChem (CID 11506731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).