dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate

C12H17NO4 — CID 73230169

IUPACdimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate
SMILESC#CCN(CC=C)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H17NO4/c1-5-7-13(8-6-2)10(12(15)17-4)9-11(14)16-3/h1,6,10H,2,7-9H2,3-4H3
InChIKeyKDYYUFHCFHHWJO-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.21
Rot. Bonds7

About dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate

dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate (PubChem CID 73230169) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate
PubChem CID73230169
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate
SMILESC#CCN(CC=C)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H17NO4/c1-5-7-13(8-6-2)10(12(15)17-4)9-11(14)16-3/h1,6,10H,2,7-9H2,3-4H3
InChIKeyKDYYUFHCFHHWJO-UHFFFAOYSA-N
XLogP0.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate (CID 73230169) is dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate is C#CCN(CC=C)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate?
The InChIKey is KDYYUFHCFHHWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-5-7-13(8-6-2)10(12(15)17-4)9-11(14)16-3/h1,6,10H,2,7-9H2,3-4H3.
What are the key properties of dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate?
dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate has a molecular weight of 239.27 g/mol, XLogP of 0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate is sourced from PubChem (CID 73230169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).