dimethyl 2-(prop-2-enoylamino)butanedioate

C9H13NO5 — CID 544258

IUPACdimethyl 2-(prop-2-enoylamino)butanedioate
SMILESC=CC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h4,6H,1,5H2,2-3H3,(H,10,11)
InChIKeyMJCYPHUQTNOXJT-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.61
Rot. Bonds5

About dimethyl 2-(prop-2-enoylamino)butanedioate

dimethyl 2-(prop-2-enoylamino)butanedioate (PubChem CID 544258) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is dimethyl 2-(prop-2-enoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(prop-2-enoylamino)butanedioate
PubChem CID544258
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namedimethyl 2-(prop-2-enoylamino)butanedioate
SMILESC=CC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h4,6H,1,5H2,2-3H3,(H,10,11)
InChIKeyMJCYPHUQTNOXJT-UHFFFAOYSA-N
XLogP-0.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.61
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(prop-2-enoylamino)butanedioate?
The IUPAC name of dimethyl 2-(prop-2-enoylamino)butanedioate (CID 544258) is dimethyl 2-(prop-2-enoylamino)butanedioate.
What is the SMILES notation for dimethyl 2-(prop-2-enoylamino)butanedioate?
The canonical SMILES for dimethyl 2-(prop-2-enoylamino)butanedioate is C=CC(=O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(prop-2-enoylamino)butanedioate?
The InChIKey is MJCYPHUQTNOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-4-7(11)10-6(9(13)15-3)5-8(12)14-2/h4,6H,1,5H2,2-3H3,(H,10,11).
What are the key properties of dimethyl 2-(prop-2-enoylamino)butanedioate?
dimethyl 2-(prop-2-enoylamino)butanedioate has a molecular weight of 215.20 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(prop-2-enoylamino)butanedioate is sourced from PubChem (CID 544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).