prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate

C12H17NO4 — CID 87489154

IUPACprop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate
SMILESC=CCOC(=O)C#CCNCC(=O)OC(C)C
InChIInChI=1S/C12H17NO4/c1-4-8-16-11(14)6-5-7-13-9-12(15)17-10(2)3/h4,10,13H,1,7-9H2,2-3H3
InChIKeyODDRGGKJOQMCNE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.26
Rot. Bonds6

About prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate

prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate (PubChem CID 87489154) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate
PubChem CID87489154
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameprop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate
SMILESC=CCOC(=O)C#CCNCC(=O)OC(C)C
InChIInChI=1S/C12H17NO4/c1-4-8-16-11(14)6-5-7-13-9-12(15)17-10(2)3/h4,10,13H,1,7-9H2,2-3H3
InChIKeyODDRGGKJOQMCNE-UHFFFAOYSA-N
XLogP0.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate?
The IUPAC name of prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate (CID 87489154) is prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate.
What is the SMILES notation for prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate?
The canonical SMILES for prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate is C=CCOC(=O)C#CCNCC(=O)OC(C)C.
What is the InChIKey of prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate?
The InChIKey is ODDRGGKJOQMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-8-16-11(14)6-5-7-13-9-12(15)17-10(2)3/h4,10,13H,1,7-9H2,2-3H3.
What are the key properties of prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate?
prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate has a molecular weight of 239.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2-oxo-2-propan-2-yloxyethyl)amino]but-2-ynoate is sourced from PubChem (CID 87489154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).