prop-2-ynyl 2-benzamido-3-methylbut-2-enoate

C15H15NO3 — CID 2282509

IUPACprop-2-ynyl 2-benzamido-3-methylbut-2-enoate
SMILESC#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C15H15NO3/c1-4-10-19-15(18)13(11(2)3)16-14(17)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3,(H,16,17)
InChIKeySBLFJLKZIIUWNV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds4

About prop-2-ynyl 2-benzamido-3-methylbut-2-enoate

prop-2-ynyl 2-benzamido-3-methylbut-2-enoate (PubChem CID 2282509) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is prop-2-ynyl 2-benzamido-3-methylbut-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-benzamido-3-methylbut-2-enoate
PubChem CID2282509
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameprop-2-ynyl 2-benzamido-3-methylbut-2-enoate
SMILESC#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C15H15NO3/c1-4-10-19-15(18)13(11(2)3)16-14(17)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3,(H,16,17)
InChIKeySBLFJLKZIIUWNV-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-ynyl 2-benzamido-3-methylbut-2-enoate?
The IUPAC name of prop-2-ynyl 2-benzamido-3-methylbut-2-enoate (CID 2282509) is prop-2-ynyl 2-benzamido-3-methylbut-2-enoate.
What is the SMILES notation for prop-2-ynyl 2-benzamido-3-methylbut-2-enoate?
The canonical SMILES for prop-2-ynyl 2-benzamido-3-methylbut-2-enoate is C#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of prop-2-ynyl 2-benzamido-3-methylbut-2-enoate?
The InChIKey is SBLFJLKZIIUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-4-10-19-15(18)13(11(2)3)16-14(17)12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3,(H,16,17).
What are the key properties of prop-2-ynyl 2-benzamido-3-methylbut-2-enoate?
prop-2-ynyl 2-benzamido-3-methylbut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-benzamido-3-methylbut-2-enoate is sourced from PubChem (CID 2282509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).