dimethyl (E)-2-(ethylamino)but-2-enedioate

C8H13NO4 — CID 20644419

IUPACdimethyl (E)-2-(ethylamino)but-2-enedioate
SMILESCCN/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-9-6(8(11)13-3)5-7(10)12-2/h5,9H,4H2,1-3H3/b6-5+
InChIKeyRZVLGLRMWUCPPY-AATRIKPKSA-N
MW187.19 g/mol
LogP-0.17
Rot. Bonds4

About dimethyl (E)-2-(ethylamino)but-2-enedioate

dimethyl (E)-2-(ethylamino)but-2-enedioate (PubChem CID 20644419) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is dimethyl (E)-2-(ethylamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(ethylamino)but-2-enedioate
PubChem CID20644419
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namedimethyl (E)-2-(ethylamino)but-2-enedioate
SMILESCCN/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-9-6(8(11)13-3)5-7(10)12-2/h5,9H,4H2,1-3H3/b6-5+
InChIKeyRZVLGLRMWUCPPY-AATRIKPKSA-N
XLogP-0.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate
CID 11053736
dimethyl (Z)-2-(furan-2-ylmethylamino)but-2-enedioate
CID 10977524
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
CID 177013425
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl 2-chlorobut-2-enedioate
CID 29567
methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
CID 176729452

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(ethylamino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(ethylamino)but-2-enedioate (CID 20644419) is dimethyl (E)-2-(ethylamino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(ethylamino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(ethylamino)but-2-enedioate is CCN/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(ethylamino)but-2-enedioate?
The InChIKey is RZVLGLRMWUCPPY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-9-6(8(11)13-3)5-7(10)12-2/h5,9H,4H2,1-3H3/b6-5+.
What are the key properties of dimethyl (E)-2-(ethylamino)but-2-enedioate?
dimethyl (E)-2-(ethylamino)but-2-enedioate has a molecular weight of 187.19 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(ethylamino)but-2-enedioate is sourced from PubChem (CID 20644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).