but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

C13H21NO4 — CID 91722427

IUPACbut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)C(C)N(C)C(=O)OCCC=C
InChIInChI=1S/C13H21NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyGLVVDXACJLNFQD-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.14
Rot. Bonds8

About but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (PubChem CID 91722427) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
PubChem CID91722427
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namebut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)C(C)N(C)C(=O)OCCC=C
InChIInChI=1S/C13H21NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyGLVVDXACJLNFQD-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (CID 91722427) is but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is C=CCCOC(=O)C(C)N(C)C(=O)OCCC=C.
What is the InChIKey of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The InChIKey is GLVVDXACJLNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h5-6,11H,1-2,7-10H2,3-4H3.
What are the key properties of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate has a molecular weight of 255.31 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91722427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).