methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate

C13H15NO4 — CID 70643586

IUPACmethyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate
SMILESC=CC(NC1OC(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-3-10(11(15)16-2)14-13-17-12(18-13)9-7-5-4-6-8-9/h3-8,10,12-14H,1H2,2H3
InChIKeyHDWYDIVCXQSAMD-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.33
Rot. Bonds5

About methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate

methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate (PubChem CID 70643586) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate
PubChem CID70643586
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate
SMILESC=CC(NC1OC(c2ccccc2)O1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-3-10(11(15)16-2)14-13-17-12(18-13)9-7-5-4-6-8-9/h3-8,10,12-14H,1H2,2H3
InChIKeyHDWYDIVCXQSAMD-UHFFFAOYSA-N
XLogP1.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate?
The IUPAC name of methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate (CID 70643586) is methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate.
What is the SMILES notation for methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate?
The canonical SMILES for methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate is C=CC(NC1OC(c2ccccc2)O1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate?
The InChIKey is HDWYDIVCXQSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-10(11(15)16-2)14-13-17-12(18-13)9-7-5-4-6-8-9/h3-8,10,12-14H,1H2,2H3.
What are the key properties of methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate?
methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate is sourced from PubChem (CID 70643586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).